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23429-74-5 | 3H-Pyrazol-3-one, 1-(4-bromophenyl)-1,2-dihydro-
CAS No: 23429-74-5 Catalog No: AG002N73 MDL No:MFCD08459261
Product Description
Catalog Number:
AG002N73
Chemical Name:
3H-Pyrazol-3-one, 1-(4-bromophenyl)-1,2-dihydro-
CAS Number:
23429-74-5
Molecular Formula:
C9H7BrN2O
Molecular Weight:
239.0687
MDL Number:
MFCD08459261
IUPAC Name:
2-(4-bromophenyl)-1H-pyrazol-5-one
InChI:
InChI=1S/C9H7BrN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
InChI Key:
AIQKPBULDITRRA-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)n1ccc(=O)[nH]1
Properties
Complexity:
234
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.974g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
239.072g/mol
Monoisotopic Mass:
237.974g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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