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18213-77-9 | 1H-Pyrazole-4-carboxylic acid, 1-methyl-5-nitro-
CAS No: 18213-77-9 Catalog No: AG0023EN MDL No:MFCD00052540
Product Description
Catalog Number:
AG0023EN
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-methyl-5-nitro-
CAS Number:
18213-77-9
Molecular Formula:
C5H5N3O4
Molecular Weight:
171.1109
MDL Number:
MFCD00052540
IUPAC Name:
1-methyl-5-nitropyrazole-4-carboxylic acid
InChI:
InChI=1S/C5H5N3O4/c1-7-4(8(11)12)3(2-6-7)5(9)10/h2H,1H3,(H,9,10)
InChI Key:
XLSBYMROSSRRAV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1n(C)ncc1C(=O)O
NSC Number:
113107
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.028g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.112g/mol
Monoisotopic Mass:
171.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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