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140939-07-7 | 1H-Pyrazole-4,5-dione, 1-(3-methoxyphenyl)-3-(4-methylbenzoyl)-
CAS No: 140939-07-7 Catalog No: AG001FNK MDL No:
Product Description
Catalog Number:
AG001FNK
Chemical Name:
1H-Pyrazole-4,5-dione, 1-(3-methoxyphenyl)-3-(4-methylbenzoyl)-
CAS Number:
140939-07-7
Molecular Formula:
C18H14N2O4
Molecular Weight:
322.3148
IUPAC Name:
2-(3-methoxyphenyl)-5-(4-methylbenzoyl)pyrazole-3,4-dione
InChI:
InChI=1S/C18H14N2O4/c1-11-6-8-12(9-7-11)16(21)15-17(22)18(23)20(19-15)13-4-3-5-14(10-13)24-2/h3-10H,1-2H3
InChI Key:
LWNIZQOQPMVNIE-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)N1N=C(C(=O)C1=O)C(=O)c1ccc(cc1)C
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.095g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
322.32g/mol
Monoisotopic Mass:
322.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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