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10077-96-0 | Carbamic acid, (2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, methyl ester (9CI)
CAS No: 10077-96-0 Catalog No: AG0002UL MDL No:
Product Description
Catalog Number:
AG0002UL
Chemical Name:
Carbamic acid, (2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, methyl ester (9CI)
CAS Number:
10077-96-0
Molecular Formula:
C13H15N3O3
Molecular Weight:
261.2765
IUPAC Name:
methyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
InChI:
InChI=1S/C13H15N3O3/c1-9-11(14-13(18)19-3)12(17)16(15(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,18)
InChI Key:
PRKKQIFQEAKSAH-UHFFFAOYSA-N
SMILES:
COC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.281g/mol
Monoisotopic Mass:
261.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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