4-bromo-1-propyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283646
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(n(ncc1Br)CCC)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C(=O)O)Br
• InChI: InChI=1S/C7H9BrN2O2/c1-2-3-10-6(7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: QOCXHKFQTVHNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-propylpyrazole-3-carboxylic acid
• Synonyms: 4-bromo-1-propyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD04970197
• PubChem SID: 180669177
• PubChem CID: 19620844

CALCULATED PROPERTIES

• Acid pKa: 3.1781163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6723732
• LogD (pH = 7.4): -1.8226773
• Log P: 1.6267729
• Molar Refractivity: 58.9905 cm^3
• Polarizability: 17.997982 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%