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

• ChemBase ID: 121288
• Molecular Formular: C10H15BrN2O2
• Molecular Mass: 275.1423
• Monoisotopic Mass: 274.03168973
• SMILES: c1(c(c(nn1C)C(C)(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)C(C)(C)C
• InChI: InChI=1S/C10H15BrN2O2/c1-10(2,3)8-6(11)7(9(14)15-5)13(4)12-8/h1-5H3
• InChIKey: YWJKDKIGBDDAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215641
• PubChem CID: 53263022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.024237
• LogD (pH = 7.4): 3.024243
• Log P: 3.024243
• Molar Refractivity: 72.7809 cm^3
• Polarizability: 23.546915 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true