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87277-69-8 | 3H-Pyrazol-3-one, 2-(4-bromophenyl)-2,4-dihydro-5-phenyl-
CAS No: 87277-69-8 Catalog No: AG004I96 MDL No:
Product Description
Catalog Number:
AG004I96
Chemical Name:
3H-Pyrazol-3-one, 2-(4-bromophenyl)-2,4-dihydro-5-phenyl-
CAS Number:
87277-69-8
Molecular Formula:
C15H11BrN2O
Molecular Weight:
315.1646
IUPAC Name:
2-(4-bromophenyl)-5-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C15H11BrN2O/c16-12-6-8-13(9-7-12)18-15(19)10-14(17-18)11-4-2-1-3-5-11/h1-9H,10H2
InChI Key:
QNWALXQJWQSIJM-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)N1N=C(CC1=O)c1ccccc1
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.005g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.17g/mol
Monoisotopic Mass:
314.005g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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