3-(4-bromo-5-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 24907
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(ncc(c1C)Br)CCC(=O)O
• Canonical SMILES: Cc1c(Br)cnn1CCC(=O)O
• InChI: InChI=1S/C7H9BrN2O2/c1-5-6(8)4-9-10(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: RJAQBTLQNAPMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-5-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-bromo-5-methylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Bromo-5-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD03419617
• PubChem SID: 160988214
• PubChem CID: 7018416

CALCULATED PROPERTIES

• Acid pKa: 3.082817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3449218
• LogD (pH = 7.4): -2.385678
• Log P: 0.8400073
• Molar Refractivity: 58.5179 cm^3
• Polarizability: 18.012215 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%