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14580-15-5 | 3H-Pyrazol-3-one, 2-(4-bromophenyl)-2,4-dihydro-5-methyl-
CAS No: 14580-15-5 Catalog No: AG001DFA MDL No:MFCD00466111
Product Description
Catalog Number:
AG001DFA
Chemical Name:
3H-Pyrazol-3-one, 2-(4-bromophenyl)-2,4-dihydro-5-methyl-
CAS Number:
14580-15-5
Molecular Formula:
C10H9BrN2O
Molecular Weight:
253.0953
MDL Number:
MFCD00466111
IUPAC Name:
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
InChI:
InChI=1S/C10H9BrN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
InChI Key:
DFQPWWDYYNSRQV-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1c1ccc(cc1)Br)C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.99g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.099g/mol
Monoisotopic Mass:
251.99g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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