methyl 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 114929
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(c(c(n[nH]1)C(C)(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)C(C)(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-9(2,3)7-5(10)6(11-12-7)8(13)14-4/h1-4H3,(H,11,12)
• InChIKey: NAIQZTQWZZFHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-tert-butyl-2H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-3-tert-butyl-1H-pyrazole-5-carboxylate; methyl 4-bromo-3-(tert-butyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD13704099
• PubChem SID: 162100309
• PubChem CID: 45496288

CALCULATED PROPERTIES

• Acid pKa: 7.8982415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8988683
• LogD (pH = 7.4): 2.784171
• Log P: 2.900567
• Molar Refractivity: 57.5649 cm^3
• Polarizability: 21.8141 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.658

Product Information

• Purity: 95+%