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

• ChemBase ID: 120979
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)4-7-5-8(11-10-7)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)
• InChIKey: IVPIXBYEPVQRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215332
• PubChem CID: 4385695

CALCULATED PROPERTIES

• Acid pKa: 8.949212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7642038
• LogD (pH = 7.4): 1.7526084
• Log P: 1.7644017
• Molar Refractivity: 50.0162 cm^3
• Polarizability: 18.874672 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true