1,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, 98%

Name: 1,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester
Brand: Chempure
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CAS Number

1036991-40-8

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About this item

IUPAC name	1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
canonical smiles	B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2)C)C
inchi	InChI=1S/C11H19BN2O2/c1-8-9(7-13-14(8)6)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
inchi key	ZLIQCQOFVHSHPX-UHFFFAOYSA-N
molecular formula	C11H19BN2O2
synonyms	1036991-40-8 1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 1,5-DIMETHYL-1H-PYRAZOLE-4-BORONIC ACID,PINACOL ESTER 1,5-Dimethyl-1H-pyrazole-4-boronic acid pinacol ester 1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Computed Properties

Molecular Weight:	222.09 g/mol
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	1
Exact Mass:	222.1539580 g/mol
Monoisotopic Mass:	222.1539580 g/mol
Topological Polar Surface Area:	36.3 Å²
Heavy Atom Count:	16
Formal Charge:	0
Complexity:	267
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-3-(trifluoromethyl)-1H-pyrazole

3-methyl-1-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-Ethyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

3-ethyl-1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole

1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-3-carbonitrile

1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carbonitrile

5-(Difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-Methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

1-(2,2-Difluoropropyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-Propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole

1-(2,2-Difluoroethyl)-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1h-pyrazole

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (66.67%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

IUPAC name	1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
canonical smiles	B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2)C)C
inchi	InChI=1S/C11H19BN2O2/c1-8-9(7-13-14(8)6)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
inchi key	ZLIQCQOFVHSHPX-UHFFFAOYSA-N
molecular formula	C11H19BN2O2
synonyms	1036991-40-8 1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 1,5-DIMETHYL-1H-PYRAZOLE-4-BORONIC ACID,PINACOL ESTER 1,5-Dimethyl-1H-pyrazole-4-boronic acid pinacol ester 1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Computed Properties

Molecular Weight:	222.09 g/mol
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	1
Exact Mass:	222.1539580 g/mol
Monoisotopic Mass:	222.1539580 g/mol
Topological Polar Surface Area:	36.3 Å²
Heavy Atom Count:	16
Formal Charge:	0
Complexity:	267
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes