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100852-80-0 | 1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-, 3,5-diethyl ester
CAS No: 100852-80-0 Catalog No: AG00030I MDL No:MFCD02253786
Product Description
Catalog Number:
AG00030I
Chemical Name:
1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-, 3,5-diethyl ester
CAS Number:
100852-80-0
Molecular Formula:
C10H14N2O4
Molecular Weight:
226.2292
MDL Number:
MFCD02253786
IUPAC Name:
diethyl 1-methylpyrazole-3,5-dicarboxylate
InChI:
InChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-8(12(3)11-7)10(14)16-5-2/h6H,4-5H2,1-3H3
InChI Key:
WPKJUUKSWNCKPZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(c1)C(=O)OCC)C
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.095g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.232g/mol
Monoisotopic Mass:
226.095g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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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