Penthiopyrad, min.98% (HPLC)

Name: Penthiopyrad
Brand: Chempure
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CAS Number

183675-82-3

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About this item

IUPAC name	1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
canonical smiles	CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C
inchi	InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)
inchi key	PFFIDZXUXFLSSR-UHFFFAOYSA-N
molecular formula	C16H20F3N3OS
synonyms	Penthiopyrad 183675-82-3 Penthiopyrad [ISO] CHEBI:83138 1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
Compound Description	1-methyl-N-[2--3-thienyl]-3-pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-pyrazole-4-carboxylic acid with the amino group of 2-thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes.

Computed Properties

Molecular Weight:	359.4 g/mol
XLogP3:	4
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	5
Exact Mass:	359.12791793 g/mol
Monoisotopic Mass:	359.12791793 g/mol
Topological Polar Surface Area:	75.2 Å²
Heavy Atom Count:	24
Formal Charge:	0
Complexity:	447
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Penthiopyrad

Penthiopyrad metabolite M11

N-[2-(3-hydroxy-1,3-dimethylbutyl) thiophen-3-yl]-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxamide

Penthiopyrad metabolite M12

1-ethyl-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[2-(4,4-dimethylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(1,3-Dimethylbutyl)-3-thienyl]-4-(difluoromethyl)-2-methylthiazole-5-carboxamide

1-methyl-N-[2-(3-methylbutyl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-3-(trifluoromethyl)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide

N-(2-butan-2-ylthiophen-3-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-isopropyl-3-thienyl)-3-trifluoromethyl-1-methylpyrazole-4-carboxamide

1-methyl-N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(1,3-Dimethylbutyl)-3-thienyl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide

4-bromo-2-methyl-N-(2-methylsulfanylphenyl)pyrazole-3-carboxamide

N-[2-(Hexan-2-yl)-3-thienyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

hazard signal	Warning
hazard classes and categories	Aquatic Acute 1 (64.81%) Aquatic Chronic 1 (64.81%) Aquatic Chronic 2 (35.19%) Hazardous to the aquatic environment (acute) - category 1 Hazardous to the aquatic environment (chronic) - category 1 Carcinogenicity - Category 2 Reproductive toxicity - Category 2 Specific target organ toxicity - Single exposure - Category 2 (nervous system) Specific target organ toxicity - Repeated exposure - Category 2 (liver) Hazardous to the aquatic environment (Acute) - Category 1 Hazardous to the aquatic environment (Long-term) - Category 1 Aquatic Acute 1 Aquatic Chronic 1
precautionary statement codes	P273, P391, and P501
hazard statements	H400 (64.81%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (64.81%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H411 (35.19%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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About this item

IUPAC name	1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
canonical smiles	CC(C)CC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C
inchi	InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)
inchi key	PFFIDZXUXFLSSR-UHFFFAOYSA-N
molecular formula	C16H20F3N3OS
synonyms	Penthiopyrad 183675-82-3 Penthiopyrad [ISO] CHEBI:83138 1-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
Compound Description	1-methyl-N-[2--3-thienyl]-3-pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-pyrazole-4-carboxylic acid with the amino group of 2-thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes.

Computed Properties

Molecular Weight:	359.4 g/mol
XLogP3:	4
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	5
Exact Mass:	359.12791793 g/mol
Monoisotopic Mass:	359.12791793 g/mol
Topological Polar Surface Area:	75.2 Å²
Heavy Atom Count:	24
Formal Charge:	0
Complexity:	447
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes