methyl 3-tert-butyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 43206
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n[nH]c1)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]nc1C(C)(C)C
• InChI: InChI=1S/C9H14N2O2/c1-9(2,3)7-6(5-10-11-7)8(12)13-4/h5H,1-4H3,(H,10,11)
• InChIKey: RBCJMGWABQNGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-tert-butyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-tert-butyl-1H-pyrazole-4-carboxylate
• Synonyms: Methyl 3-(tert-butyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 1017782-45-4
• MDL Number: MFCD00829900
• PubChem SID: 162047969
• PubChem CID: 24213784

CALCULATED PROPERTIES

• Acid pKa: 9.587986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.211714
• LogD (pH = 7.4): 2.2090254
• Log P: 2.2118134
• Molar Refractivity: 50.0646 cm^3
• Polarizability: 18.87216 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%