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87839-77-8 | 1H-Pyrazole-5-carboxylic acid, 3-methyl-1,4-diphenyl-, methyl ester
CAS No: 87839-77-8 Catalog No: AG004H72 MDL No:
Product Description
Catalog Number:
AG004H72
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-methyl-1,4-diphenyl-, methyl ester
CAS Number:
87839-77-8
Molecular Formula:
C18H16N2O2
Molecular Weight:
292.3318
IUPAC Name:
methyl 5-methyl-2,4-diphenylpyrazole-3-carboxylate
InChI:
InChI=1S/C18H16N2O2/c1-13-16(14-9-5-3-6-10-14)17(18(21)22-2)20(19-13)15-11-7-4-8-12-15/h3-12H,1-2H3
InChI Key:
DNKNXHMLBATZLE-UHFFFAOYSA-N
SMILES:
COC(=O)c1n(nc(c1c1ccccc1)C)c1ccccc1
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.121g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
292.338g/mol
Monoisotopic Mass:
292.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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