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10036-81-4 | 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5,5-diphenyl-, methyl ester
CAS No: 10036-81-4 Catalog No: AG0001Q5 MDL No:
Product Description
Catalog Number:
AG0001Q5
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5,5-diphenyl-, methyl ester
CAS Number:
10036-81-4
Molecular Formula:
C17H16N2O2
Molecular Weight:
280.3211
IUPAC Name:
methyl 5,5-diphenyl-1,4-dihydropyrazole-3-carboxylate
InChI:
InChI=1S/C17H16N2O2/c1-21-16(20)15-12-17(19-18-15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,19H,12H2,1H3
InChI Key:
IYDWBYKDLVMLSB-UHFFFAOYSA-N
SMILES:
COC(=O)C1=NNC(C1)(c1ccccc1)c1ccccc1
NSC Number:
117248
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.121g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.327g/mol
Monoisotopic Mass:
280.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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