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

• ChemBase ID: 122134
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c([nH]nc1C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C10H16N2O2/c1-4-14-10(13)6-5-9-7(2)11-12-8(9)3/h4-6H2,1-3H3,(H,11,12)
• InChIKey: SDSNJTLKLMRQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216487
• PubChem CID: 3410253

CALCULATED PROPERTIES

• Acid pKa: 15.194026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1899552
• LogD (pH = 7.4): 1.193337
• Log P: 1.1933802
• Molar Refractivity: 54.9129 cm^3
• Polarizability: 20.64698 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true