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16135-26-5 | 1H-Pyrazole-3-carboxylic acid, 2,5-dihydro-5-oxo-1-phenyl-, methyl ester
CAS No: 16135-26-5 Catalog No: AG001SE2 MDL No:MFCD09762063
Product Description
Catalog Number:
AG001SE2
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 2,5-dihydro-5-oxo-1-phenyl-, methyl ester
CAS Number:
16135-26-5
Molecular Formula:
C11H10N2O3
Molecular Weight:
218.2087
MDL Number:
MFCD09762063
IUPAC Name:
methyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
InChI:
InChI=1S/C11H10N2O3/c1-16-11(15)9-7-10(14)13(12-9)8-5-3-2-4-6-8/h2-7,12H,1H3
InChI Key:
HRMGCUMSMUHWIX-UHFFFAOYSA-N
SMILES:
COC(=O)c1[nH]n(c(=O)c1)c1ccccc1
Properties
Complexity:
332
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:
1
Isotope Atom Count:
0
Molecular Weight:
218.212g/mol
Monoisotopic Mass:
218.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Design, synthesis, computational and biological evaluation of new anxiolytics. | Bioorganic & medicinal chemistry 20041215 |
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