1-[(4-Methyl-1H-pyrazol-1-YL)methyl]-4-nitro-1H-pyrazole-3-carboxylic acid
Basic information
- CAS
1006435-57-9- Standard SMILES
Cc1cnn(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1- InChIKey
PZHNQGYGTZFKBV-UHFFFAOYSA-N- Molecular formula
- C9H9N5O4
- Average molar mass
- 251.2 g/mol
- Monoisotopic mass
- 251.06545379
Names & identifiers
- Preferred name
- 1-[(4-Methyl-1H-pyrazol-1-YL)methyl]-4-nitro-1H-pyrazole-3-carboxylic acid
- IUPAC
- 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylic acid
- English name
- 1-[(4-methyl-1H-pyrazol-1-yl)methyl]-4-nitro-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C9H9N5O4
- Molecular weight
- 251.2
Names & synonyms
1006435-57-91-[(4-METHYL-1H-PYRAZOL-1-YL)METHYL]-4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID1-((4-Methyl-1H-pyrazol-1-yl)methyl)-4-nitro-1H-pyrazole-3-carboxylic acid1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylic acidMFCD04967784SBB030816STL414439AKOS000306645EN300-924211-[(4-methylpyrazolyl)methyl]-4-nitropyrazole-3-carboxylic acid1-((4-Methyl-1H-pyrazol-1-yl)methyl)-4-nitro-1H-pyrazole-3-carboxylicacid1-[(4-methylpyrazol-1-yl)methyl]-4-nitro-pyrazole-3-carboxylic acid
Show more names
1H-Pyrazole-3-carboxylic acid, 1-[(4-methyl-1H-pyrazol-1-yl)methyl]-4-nitro-
Database identifiers
- CAS
1006435-57-9- PubChem CID
- 19618560
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Boiling point
- 520.2 · 520.2±50.0 °C(Predicted)
- Density
- 1.66 · 1.66±0.1 g/cm3(Predicted)
- pka
- 1.21 · 1.21±0.41(Predicted)
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Compound notes
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