1-Methyl-3-nitro-1H-pyrazole-4-carboxylic acid - CAS 39205-68-0
Catalog: |
BB051466 |
Product Name: |
1-Methyl-3-nitro-1H-pyrazole-4-carboxylic acid |
CAS: |
39205-68-0 |
Synonyms: |
1H-Pyrazole-4-carboxylic acid, 1-methyl-3-nitro-; 1-methyl-3-nitro-4-pyrazolecarboxylic acid |
IUPAC Name: | 1-methyl-3-nitropyrazole-4-carboxylic acid |
Molecular Weight: | 171.11 |
Molecular Formula: | C5H5N3O4 |
Canonical SMILES: | CN1C=C(C(=N1)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C5H5N3O4/c1-7-2-3(5(9)10)4(6-7)8(11)12/h2H,1H3,(H,9,10) |
InChI Key: | SMXDRRLYXOTORT-UHFFFAOYSA-N |
Boiling Point: | 399.0±27.0°C at 760 mmHg |
Purity: | ≥96% |
Density: | 1.7±0.1 g/cm3 |
Complexity: | 213 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 171.02800565 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 171.02800565 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 101 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.1 |
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