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13051-04-2 | 3H-Pyrazol-3-one, 4-chloro-2,4-dihydro-4-phenyl-5-(phenylmethyl)-
CAS No: 13051-04-2 Catalog No: AG000UJG MDL No:
Product Description
Catalog Number:
AG000UJG
Chemical Name:
3H-Pyrazol-3-one, 4-chloro-2,4-dihydro-4-phenyl-5-(phenylmethyl)-
CAS Number:
13051-04-2
Molecular Formula:
C16H13ClN2O
Molecular Weight:
284.7402
IUPAC Name:
3-benzyl-4-chloro-4-phenyl-1H-pyrazol-5-one
InChI:
InChI=1S/C16H13ClN2O/c17-16(13-9-5-2-6-10-13)14(18-19-15(16)20)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20)
InChI Key:
DUPSXUVUVFASTA-UHFFFAOYSA-N
SMILES:
O=C1NN=C(C1(Cl)c1ccccc1)Cc1ccccc1
NSC Number:
109907
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.072g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.743g/mol
Monoisotopic Mass:
284.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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