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116572-69-1 | 1H-Pyrazole-3-carboxylic acid, 1-(2-chlorophenyl)-5-phenyl-
CAS No: 116572-69-1 Catalog No: AG000CSZ MDL No:
Product Description
Catalog Number:
AG000CSZ
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 1-(2-chlorophenyl)-5-phenyl-
CAS Number:
116572-69-1
Molecular Formula:
C16H11ClN2O2
Molecular Weight:
298.7237
IUPAC Name:
1-(2-chlorophenyl)-5-phenylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C16H11ClN2O2/c17-12-8-4-5-9-14(12)19-15(10-13(18-19)16(20)21)11-6-2-1-3-7-11/h1-10H,(H,20,21)
InChI Key:
OJMROTIHMXNNBF-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(c(c1)c1ccccc1)c1ccccc1Cl
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.051g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.726g/mol
Monoisotopic Mass:
298.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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