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Home Carboxys 1H-Pyrazole-3-carboxylic acid, 5-(phenylMethyl)-

1H-Pyrazole-3-carboxylic acid, 5-(phenylMethyl)-

CAS No.:
595610-51-8
Catalog Number:
AG00F2UR
Molecular Formula:
C11H10N2O2
Molecular Weight:
202.2093
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Product Description
Catalog Number:
AG00F2UR
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 5-(phenylMethyl)-
CAS Number:
595610-51-8
Molecular Formula:
C11H10N2O2
Molecular Weight:
202.2093
MDL Number:
MFCD24483789
IUPAC Name:
5-benzyl-1H-pyrazole-3-carboxylic acid
InChI:
InChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
InChI Key:
YYEOXPLPYNYVRY-UHFFFAOYSA-N
SMILES:
OC(=O)c1[nH]nc(c1)Cc1ccccc1
Properties
Complexity:
227  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.074g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
202.213g/mol
Monoisotopic Mass:
202.074g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
Agonist lead identification for the high affinity niacin receptor GPR109a. Bioorganic & medicinal chemistry letters 20070901
Pyrazole derivatives as partial agonists for the nicotinic acid receptor. Journal of medicinal chemistry 20030828
Properties