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1197239-38-5 | 1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-4-nitro-, 5-ethyl ester
CAS No: 1197239-38-5 Catalog No: AG000PK6 MDL No:
Product Description
Catalog Number:
AG000PK6
Chemical Name:
1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-4-nitro-, 5-ethyl ester
CAS Number:
1197239-38-5
Molecular Formula:
C8H8N3O6-
Molecular Weight:
242.1656
IUPAC Name:
5-ethoxycarbonyl-1-methyl-4-nitropyrazole-3-carboxylic acid
InChI:
InChI=1S/C8H9N3O6/c1-3-17-8(14)6-5(11(15)16)4(7(12)13)9-10(6)2/h3H2,1-2H3,(H,12,13)
InChI Key:
JGMDTPHPXVIHLK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C(=O)OCC)n(nc1C(=O)[O-])C
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.049g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.175g/mol
Monoisotopic Mass:
243.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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