methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 237378
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c([nH]nc1C)C)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C9H14N2O2/c1-5(9(12)13-4)8-6(2)10-11-7(8)3/h5H,1-4H3,(H,10,11)
• InChIKey: GSFYZPOXGNXPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
• Synonyms: methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate

Database IDs

• MDL Number: MFCD08700815
• PubChem SID: 164293288
• PubChem CID: 23005837

CALCULATED PROPERTIES

• Acid pKa: 14.069606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9320723
• LogD (pH = 7.4): 0.934953
• Log P: 0.9349899
• Molar Refractivity: 50.1378 cm^3
• Polarizability: 18.811747 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%