ethyl 3-(trimethyl-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 122135
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1n(c(c(c1C)CCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C11H18N2O2/c1-5-15-11(14)7-6-10-8(2)12-13(4)9(10)3/h5-7H2,1-4H3
• InChIKey: XCZUSJYSGYITDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216488
• PubChem CID: 16394809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3145373
• LogD (pH = 7.4): 1.3170245
• Log P: 1.3170563
• Molar Refractivity: 70.1289 cm^3
• Polarizability: 22.403744 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true