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13051-12-2 | 3H-Pyrazol-3-one, 4-chloro-2,4-dihydro-4-methyl-5-(4-nitrophenyl)-
CAS No: 13051-12-2 Catalog No: AG000UJB MDL No:
Product Description
Catalog Number:
AG000UJB
Chemical Name:
3H-Pyrazol-3-one, 4-chloro-2,4-dihydro-4-methyl-5-(4-nitrophenyl)-
CAS Number:
13051-12-2
Molecular Formula:
C10H8ClN3O3
Molecular Weight:
253.6418
IUPAC Name:
4-chloro-4-methyl-3-(4-nitrophenyl)-1H-pyrazol-5-one
InChI:
InChI=1S/C10H8ClN3O3/c1-10(11)8(12-13-9(10)15)6-2-4-7(5-3-6)14(16)17/h2-5H,1H3,(H,13,15)
InChI Key:
PKMIQRXXRIDMQR-UHFFFAOYSA-N
SMILES:
O=C1NN=C(C1(C)Cl)c1ccc(cc1)[N+](=O)[O-]
NSC Number:
109894
Properties
Complexity:
385
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.025g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.642g/mol
Monoisotopic Mass:
253.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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