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21031-22-1 | 1H-Pyrazole-4-carboxylic acid, 3-phenyl-, methyl ester
CAS No: 21031-22-1 Catalog No: AG002KPM MDL No:MFCD06203745
Product Description
Catalog Number:
AG002KPM
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-phenyl-, methyl ester
CAS Number:
21031-22-1
Molecular Formula:
C11H10N2O2
Molecular Weight:
202.2093
MDL Number:
MFCD06203745
IUPAC Name:
methyl 5-phenyl-1H-pyrazole-4-carboxylate
InChI:
InChI=1S/C11H10N2O2/c1-15-11(14)9-7-12-13-10(9)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChI Key:
GYPKHSQOXAAKMD-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]nc1c1ccccc1
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:
1
Isotope Atom Count:
0
Molecular Weight:
202.213g/mol
Monoisotopic Mass:
202.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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