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123362-39-0 | 1H-Pyrazole-4-carboxylic acid, 3-benzoyl-1-phenyl-, methyl ester
CAS No: 123362-39-0 Catalog No: AG000KFP MDL No:
Product Description
Catalog Number:
AG000KFP
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-benzoyl-1-phenyl-, methyl ester
CAS Number:
123362-39-0
Molecular Formula:
C18H14N2O3
Molecular Weight:
306.3154
IUPAC Name:
methyl 3-benzoyl-1-phenylpyrazole-4-carboxylate
InChI:
InChI=1S/C18H14N2O3/c1-23-18(22)15-12-20(14-10-6-3-7-11-14)19-16(15)17(21)13-8-4-2-5-9-13/h2-12H,1H3
InChI Key:
XACHCEJJKHFJJL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cn(nc1C(=O)c1ccccc1)c1ccccc1
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.1g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
306.321g/mol
Monoisotopic Mass:
306.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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