methyl 4-bromo-3-(3-methylbutyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 121237
• Molecular Formular: C10H15BrN2O2
• Molecular Mass: 275.1423
• Monoisotopic Mass: 274.03168973
• SMILES: c1(c(c(n[nH]1)CCC(C)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1Br)CCC(C)C
• InChI: InChI=1S/C10H15BrN2O2/c1-6(2)4-5-7-8(11)9(13-12-7)10(14)15-3/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: RTBRZAGHULCSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-(3-methylbutyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-(3-methylbutyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-3-isopentyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215590
• PubChem CID: 60176174

CALCULATED PROPERTIES

• Acid pKa: 8.00269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9763803
• LogD (pH = 7.4): 2.8835814
• Log P: 2.977723
• Molar Refractivity: 62.24 cm^3
• Polarizability: 23.620405 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true