4-bromo-3-(3-methylbutyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 121125
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(c(c(n[nH]1)CCC(C)C)Br)C(=O)O
• Canonical SMILES: CC(CCc1n[nH]c(c1Br)C(=O)O)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)3-4-6-7(10)8(9(13)14)12-11-6/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: LJGHEYPEOBFKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215478
• PubChem CID: 60179052

CALCULATED PROPERTIES

• Acid pKa: 3.401872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5366805
• LogD (pH = 7.4): -0.7724518
• Log P: 2.631829
• Molar Refractivity: 57.4709 cm^3
• Polarizability: 21.587656 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true