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52867-49-9 | 1H-Pyrazole-3-carboxylic acid, 2,5-dihydro-5-oxo-2-(phenylmethyl)-,methyl ester
CAS No: 52867-49-9 Catalog No: AG003A2A MDL No:
Product Description
Catalog Number:
AG003A2A
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 2,5-dihydro-5-oxo-2-(phenylmethyl)-,methyl ester
CAS Number:
52867-49-9
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.2353
IUPAC Name:
methyl 2-benzyl-5-oxo-1H-pyrazole-3-carboxylate
InChI:
InChI=1S/C12H12N2O3/c1-17-12(16)10-7-11(15)13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,15)
InChI Key:
UFYYVUADSYAISN-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(=O)[nH]n1Cc1ccccc1
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.085g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.239g/mol
Monoisotopic Mass:
232.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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