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1174886-97-5 | 1H-Pyrazole-4,5-dicarboxylic acid, 1-methyl-, 5-ethyl ester
CAS No: 1174886-97-5 Catalog No: AG000ED3 MDL No:
Product Description
Catalog Number:
AG000ED3
Chemical Name:
1H-Pyrazole-4,5-dicarboxylic acid, 1-methyl-, 5-ethyl ester
CAS Number:
1174886-97-5
Molecular Formula:
C8H9N2O4-
Molecular Weight:
197.1681
IUPAC Name:
5-ethoxycarbonyl-1-methylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C8H10N2O4/c1-3-14-8(13)6-5(7(11)12)4-9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChI Key:
AUBHETFYUXEXGU-UHFFFAOYSA-N
SMILES:
[O-]C(=O)c1cnn(c1C(=O)OCC)C
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.064g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.178g/mol
Monoisotopic Mass:
198.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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