2-(4-Methyl-3-nitro-1H-pyrazol-1-yl)propanoic acid - CAS 1174887-31-0
Catalog: |
BB053171 |
Product Name: |
2-(4-Methyl-3-nitro-1H-pyrazol-1-yl)propanoic acid |
CAS: |
1174887-31-0 |
Synonyms: |
2-(4-methyl-3-nitropyrazolyl)propanoic acid |
IUPAC Name: | 2-(4-methyl-3-nitropyrazol-1-yl)propanoic acid |
Molecular Weight: | 199.16 |
Molecular Formula: | C7H9N3O4 |
Canonical SMILES: | CC1=CN(N=C1[N+](=O)[O-])C(C)C(=O)O |
InChI: | InChI=1S/C7H9N3O4/c1-4-3-9(5(2)7(11)12)8-6(4)10(13)14/h3,5H,1-2H3,(H,11,12) |
InChI Key: | ZQVLDCVVLCTDAU-UHFFFAOYSA-N |
Boiling Point: | 387.2±32.0 °C at 760 mmHg |
Density: | 1.5±0.1 g/cm3 |
Complexity: | 252 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 199.05930578 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 199.05930578 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 101 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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