AG005RVJ

769132-77-6 | 3-Isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid

AG005RVJ

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CAS Number	769132-77-6
Catalog Number	AG005RVJ(AGN-PC-0KPYQX)
Chemical Name	3-Isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC Name	2-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
InChI	InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(9(12)13)11(3)10-7/h5-6H,4H2,1-3H3,(H,12,13)
InChI Key	FNZPEHCXMGHUNY-UHFFFAOYSA-N
MDL Number	MFCD05670720
Molecular Formula	C9H14N2O2
Molecular Weight	182.2197
SMILES	O=C(C1=CC(CC(C)C)=NN1C)O
Synonyms	769132-77-6, 3-isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid, 5-Isobutyl-2-methyl-2H-pyrazole-3-carboxylic acid, 1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid, 2-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid, 1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylic acid, AC1MKMDP, BAS 10144924, SCHEMBL2215247, CTK5E3571, DTXSID80390193, ACN-C001133, ALBB-029066, BB_SC-06169, ZINC4110399, ZX-AN079879, ZX-CM002688, 9485AE, BBL011136, FCH835891, MFCD05670720, SBB010687, STK802440, AKOS000303323, MCULE-3211876040, MS-3690, RTR-044208, KS-00003P17, AJ-48100, AK105845, AX8257325, DB-014302, TR-044208, BB 0256532, CS-0061034, FT-0754517, ST24042249, ST50289431, Y-1803, 4004174-25G, 4004174-50G, 4004174-100G, 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-(2-methylpropyl)-, 3-Isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR, C9H14N2O2, CID3159609,

Complexity	194
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	182.106g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	182.223g/mol
Monoisotopic Mass	182.106g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	55.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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