3-((1-Methyl-1H-pyrazol-5-yl)carbamoyl)pyrazine-2-carboxylic acid
Basic information
- CAS
700347-27-9- Standard SMILES
Cn1nccc1NC(=O)c1nccnc1C(=O)O- InChIKey
VSMFVBZKRCQWFX-UHFFFAOYSA-N- Molecular formula
- C10H9N5O3
- Average molar mass
- 247.21 g/mol
- Monoisotopic mass
- 247.07053917
Names & identifiers
- Preferred name
- 3-((1-Methyl-1H-pyrazol-5-yl)carbamoyl)pyrazine-2-carboxylic acid
- IUPAC
- 3-[(2-methylpyrazol-3-yl)carbamoyl]pyrazine-2-carboxylic acid
- English name
- Pyrazinecarboxylic acid, 3-[[(1-methyl-1H-pyrazol-5-yl)amino]carbonyl]- (9CI)
- Molecular formula
- C10H9N5O3
- Molecular weight
- 247.21
Names & synonyms
700347-27-93-((1-Methyl-1H-pyrazol-5-yl)carbamoyl)pyrazine-2-carboxylic acid3-[(2-methylpyrazol-3-yl)carbamoyl]pyrazine-2-carboxylic Acid3-[(1-Methyl-1H-pyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acidHMS2784N09Oprea1_239127MLS000850296CHEMBL1445227DTXSID70384627CCG-239578SMR0004563143-((1-Methyl-1H-pyrazol-5-yl)carbamoyl)pyrazine-2-carboxylicacid
Show more names
2-Pyrazinecarboxylic acid, 3-[[(1-methyl-1H-pyrazol-5-yl)amino]carbonyl]-Pyrazinecarboxylic acid, 3-[[(1-methyl-1H-pyrazol-5-yl)amino]carbonyl]- (9CI)
3-{[(1-methyl-1H-pyrazol-5-yl)amino]carbonyl}-2-pyrazinecarboxylic acid
Database identifiers
- CAS
700347-27-9- PubChem CID
- 2812985
- DTXSID
DTXSID70384627- ChEMBL
CHEMBL1445227
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 337
Experimental & physicochemical properties
Solubility>37.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 423.9 · 423.9±45.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 11.88 · 11.88±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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