4-(4-bromo-3-methyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 283629
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1c(c(cn1CCCC(=O)O)Br)C
• Canonical SMILES: OC(=O)CCCn1cc(c(n1)C)Br
• InChI: InChI=1S/C8H11BrN2O2/c1-6-7(9)5-11(10-6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
• InChIKey: FAVMWAYCTJGCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3-methyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-bromo-3-methylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-bromo-3-methyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06805416
• PubChem SID: 180669160
• PubChem CID: 19620065

CALCULATED PROPERTIES

• Acid pKa: 3.3016996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9626064
• LogD (pH = 7.4): -2.1386125
• Log P: 0.9981776
• Molar Refractivity: 62.7147 cm^3
• Polarizability: 19.80183 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%