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14580-08-6 | 3H-Pyrazol-3-one, 1-(4-chlorophenyl)-1,2-dihydro-5-methyl-
CAS No: 14580-08-6 Catalog No: AG001DFB MDL No:MFCD11226339
Product Description
Catalog Number:
AG001DFB
Chemical Name:
3H-Pyrazol-3-one, 1-(4-chlorophenyl)-1,2-dihydro-5-methyl-
CAS Number:
14580-08-6
Molecular Formula:
C10H9ClN2O
Molecular Weight:
208.6443
MDL Number:
MFCD11226339
IUPAC Name:
2-(4-chlorophenyl)-3-methyl-1H-pyrazol-5-one
InChI:
InChI=1S/C10H9ClN2O/c1-7-6-10(14)12-13(7)9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,14)
InChI Key:
KBPUHSRPFGHWLK-UHFFFAOYSA-N
SMILES:
Cc1cc(=O)[nH]n1c1ccc(cc1)Cl
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.04g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.645g/mol
Monoisotopic Mass:
208.04g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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