Basic information
- CAS
551943-44-3- Standard SMILES
C#Cc1n[nH]cc1C(=O)OC- InChIKey
DXYOXSIUEAYZDU-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2
- Average molar mass
- 150.13 g/mol
Names & identifiers
- Preferred name
- Methyl 3-ethynyl-1H-pyrazole-4-carboxylate
- IUPAC
- methyl 5-ethynyl-1H-pyrazole-4-carboxylate
- English name
- 1H-Pyrazole-4-carboxylic acid, 3-ethynyl-, methyl ester (9CI)
- Molecular formula
- C7H6N2O2
- Molecular weight
- 150.13
Names & synonyms
METHYL 3-ETHYNYL-1H-PYRAZOLE-4-CARBOXYLATE551943-44-3SCHEMBL153639221H-Pyrazole-4-carboxylic acid, 3-ethynyl-, methyl ester1H-Pyrazole-4-carboxylic acid, 3-ethynyl-, methyl ester (9CI)
Database identifiers
- CAS
551943-44-3
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Boiling point
- 335 · 335.0±27.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 9.91 · 9.91±0.50(Predicted)
Chemistry & industry
Suppliers1 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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