methyl 3-(3-methylbutyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 121236
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1([nH]nc(c1)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)CCC(C)C
• InChI: InChI=1S/C10H16N2O2/c1-7(2)4-5-8-6-9(12-11-8)10(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,12)
• InChIKey: SXRJVCPPVNDTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methylbutyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(3-methylbutyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-isopentyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215589
• PubChem CID: 71308078

CALCULATED PROPERTIES

• Acid pKa: 8.962125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2087748
• LogD (pH = 7.4): 2.1975176
• Log P: 2.2089703
• Molar Refractivity: 54.6172 cm^3
• Polarizability: 20.708927 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true