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

• ChemBase ID: 122140
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(nc(cc1C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C10H16N2O2/c1-4-14-10(13)5-6-12-9(3)7-8(2)11-12/h7H,4-6H2,1-3H3
• InChIKey: HIKUJAAPCOTTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216493
• PubChem CID: 12586636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9467072
• LogD (pH = 7.4): 0.94969714
• Log P: 0.9497354
• Molar Refractivity: 65.0043 cm^3
• Polarizability: 20.648188 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true