AG0003AR

100957-85-5 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-

AG0003AR

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CAS Number	100957-85-5
Catalog Number	AG0003AR(AGN-PC-0KKDKO)
Chemical Name	1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-
IUPAC Name	2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
InChI	InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)
InChI Key	IJXYLILRNVOJNF-UHFFFAOYSA-N
MDL Number	MFCD02090479
Molecular Formula	C15H18N2O2
Molecular Weight	258.3156
SMILES	O=C(C1=CC(C(C)(C)C)=NN1CC2=CC=CC=C2)O
Synonyms	100957-85-5, 1-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID, 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid, 2-benzyl-5-tert-butylpyrazole-3-carboxylic acid, 1H-Pyrazole-5-carboxylicacid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-, Maybridge1_008889, AC1MCIBR, AC1Q1MDC, AC1Q1MDD, ACMC-1C9LV, Oprea1_179229, SCHEMBL3069753, CTK0H3388, HMS566M01, KS-00003GVX, DTXSID20372534, ZINC121898, ZX-AT003187, 7298AC, CCG-54912, MFCD02090479, SBB102038, AKOS015908813, AS-5155, MCULE-6070040189, OR29676, AJ-11775, AK-55647, RT-006198, FT-0607393, K-0203, 3-(tert-butyl)-1-benzylpyrazole-5-carboxylic acid, SR-01000643973-1, 2-benzyl-5-tert-butyl-2h-pyrazole-3-carboxylic acid, I14-34826, 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR, 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-, C15H18N2O2, CID2744515,

Complexity	319
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	258.137g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	258.321g/mol
Monoisotopic Mass	258.137g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	55.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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