ethyl 3-(2-methylpropyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 121289
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C10H16N2O2/c1-4-14-10(13)9-6-8(11-12-9)5-7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12)
• InChIKey: AFSADCYNSHGALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methylpropyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(2-methylpropyl)-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 3-isobutyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215642
• PubChem CID: 3804408

CALCULATED PROPERTIES

• Acid pKa: 8.945227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1210105
• LogD (pH = 7.4): 2.1093092
• Log P: 2.1212096
• Molar Refractivity: 54.7648 cm^3
• Polarizability: 20.708878 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true