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88597-31-3 | 1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-
CAS No: 88597-31-3 Catalog No: AG004AR4 MDL No:
Product Description
Catalog Number:
AG004AR4
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-
CAS Number:
88597-31-3
Molecular Formula:
C11H10N2O3
Molecular Weight:
218.2087
IUPAC Name:
3-methyl-5-oxo-2-phenyl-1H-pyrazole-4-carboxylic acid
InChI:
InChI=1S/C11H10N2O3/c1-7-9(11(15)16)10(14)12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,14)(H,15,16)
InChI Key:
HWGSLIGULSUJTI-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(=O)[nH]n(c1C)c1ccccc1
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.069g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
218.212g/mol
Monoisotopic Mass:
218.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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