methyl 2-(1-methyl-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 235369
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cn(nc1)C)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(c1cnn(c1)C)C
• InChI: InChI=1S/C8H12N2O2/c1-6(8(11)12-3)7-4-9-10(2)5-7/h4-6H,1-3H3
• InChIKey: GOVILENCRWCRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-methyl-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-(1-methylpyrazol-4-yl)propanoate
• Synonyms: methyl 2-(1-methyl-1H-pyrazol-4-yl)propanoate

Database IDs

• MDL Number: MFCD16748973
• PubChem SID: 164291279
• PubChem CID: 62395394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7276503
• LogD (pH = 7.4): 0.72773343
• Log P: 0.7277345
• Molar Refractivity: 55.6126 cm^3
• Polarizability: 17.055325 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%