methyl 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 120978
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)8-6-7(9(13)14-5)12(4)11-8/h6H,1-5H3
• InChIKey: BUXTWCPDRMXDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-tert-butyl-2-methylpyrazole-3-carboxylate
• Synonyms: methyl 3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215331
• PubChem CID: 71308030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.255467
• LogD (pH = 7.4): 2.2554903
• Log P: 2.2554905
• Molar Refractivity: 65.1581 cm^3
• Polarizability: 20.629776 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true