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

• ChemBase ID: 121291
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(nc(cc1C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C9H14N2O2/c1-7-6-8(2)11(10-7)5-4-9(12)13-3/h6H,4-5H2,1-3H3
• InChIKey: QFALMQGMKGACLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215644
• PubChem CID: 23006105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58989924
• LogD (pH = 7.4): 0.5928892
• Log P: 0.59292746
• Molar Refractivity: 60.2557 cm^3
• Polarizability: 18.814404 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true