methyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate
Basic information
- CAS
220131-57-7- Standard SMILES
COC(=O)n1ncc(C#N)c1N- InChIKey
BCAGGGNPYWRFJL-UHFFFAOYSA-N- Molecular formula
- C6H6N4O2
- Average molar mass
- 166.14 g/mol
- Monoisotopic mass
- 166.04907545
Names & identifiers
- Preferred name
- methyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate
- IUPAC
- methyl 5-amino-4-cyanopyrazole-1-carboxylate
- English name
- Methyl 5-aMino-4-cyano-1H-pyrazole-1-carboxylate
- Molecular formula
- C6H6N4O2
- Molecular weight
- 166.14
Names & synonyms
methyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate220131-57-7DTXSID50406417RefChem:355978DTXCID60357269methyl 5-amino-4-cyanopyrazole-1-carboxylateMFCD06135640Methyl 5-amino-4-cyano-pyrazole-1-carboxylateCHEMBL4529459BBL012525STK977192AKOS000297041
Show more names
1H-Pyrazole-1-carboxylic acid, 5-amino-4-cyano-, methyl ester
DS-6771FD10510SY1154615-amino-4-cyano-1-methoxycarbonylpyrazoleDB-143403CS-0061886methyl5-amino-4-cyano-1H-pyrazole-1-carboxylate5-amino-4-cyano-1h-pyrazole-1-carboxylic acid methyl ester
Database identifiers
- CAS
220131-57-7- PubChem CID
- 4772908
- DTXSID
DTXSID50406417- ChEMBL
CHEMBL4529459
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 93.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Boiling point
- 384.9 · 384.9±52.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- -1.46 · -1.46±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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