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88585-44-8 | 1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-1-(4-nitrophenyl)-3-oxo-
CAS No: 88585-44-8 Catalog No: AG004BNP MDL No:
Product Description
Catalog Number:
AG004BNP
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-1-(4-nitrophenyl)-3-oxo-
CAS Number:
88585-44-8
Molecular Formula:
C10H7N3O5
Molecular Weight:
249.1797
IUPAC Name:
2-(4-nitrophenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
InChI:
InChI=1S/C10H7N3O5/c14-9-8(10(15)16)5-12(11-9)6-1-3-7(4-2-6)13(17)18/h1-5H,(H,11,14)(H,15,16)
InChI Key:
SXQLINAENVTQRY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)n1[nH]c(=O)c(c1)C(=O)O
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.039g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.182g/mol
Monoisotopic Mass:
249.039g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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