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

• ChemBase ID: 113708
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(cc(n[nH]1)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(10-11-7)8(12)13-4/h5H,1-4H3,(H,10,11)
• InChIKey: ITVYLUILHAMHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00652984
• PubChem SID: 162098939
• PubChem CID: 915538

CALCULATED PROPERTIES

• Acid pKa: 8.8568125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1315956
• LogD (pH = 7.4): 2.1172743
• Log P: 2.1318145
• Molar Refractivity: 49.9421 cm^3
• Polarizability: 18.874083 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Partition Coefficient: 1.901
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%; 95+%