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159427-62-0 | 1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-4-nitro-, 3-methyl ester
CAS No: 159427-62-0 Catalog No: AG001QOO MDL No:
Product Description
Catalog Number:
AG001QOO
Chemical Name:
1H-Pyrazole-3,5-dicarboxylic acid, 1-methyl-4-nitro-, 3-methyl ester
CAS Number:
159427-62-0
Molecular Formula:
C7H6N3O6-
Molecular Weight:
228.1390
IUPAC Name:
5-methoxycarbonyl-2-methyl-4-nitropyrazole-3-carboxylic acid
InChI:
InChI=1S/C7H7N3O6/c1-9-5(6(11)12)4(10(14)15)3(8-9)7(13)16-2/h1-2H3,(H,11,12)
InChI Key:
CINVTFFWFQPGRN-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(c(c1[N+](=O)[O-])C(=O)[O-])C
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.033g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.148g/mol
Monoisotopic Mass:
229.033g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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