methyl 2-(1H-pyrazol-1-yl)acetate

• ChemBase ID: 120755
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(nccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cccn1
• InChI: InChI=1S/C6H8N2O2/c1-10-6(9)5-8-4-2-3-7-8/h2-4H,5H2,1H3
• InChIKey: WJUHYXHQRFJCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(pyrazol-1-yl)acetate
• Synonyms: methyl 2-(1H-pyrazol-1-yl)acetate

Database IDs

• PubChem SID: 162215108
• PubChem CID: 19622700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.024873491
• LogD (pH = 7.4): 0.024981856
• Log P: 0.024983238
• Molar Refractivity: 45.8151 cm^3
• Polarizability: 13.4790325 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true