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

• ChemBase ID: 24865
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: c1(n(ncc1Br)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1C(=O)O)Br
• InChI: InChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
• InChIKey: YXIJCAVZGBGUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-methylpyrazole-3-carboxylic acid
• Synonyms: 4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 84547-84-2
• MDL Number: MFCD00463982
• PubChem SID: 160988172
• PubChem CID: 673686

CALCULATED PROPERTIES

• Acid pKa: 3.180799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5492797
• LogD (pH = 7.4): -2.7015712
• Log P: 0.74744254
• Molar Refractivity: 49.7179 cm^3
• Polarizability: 14.44324 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.489

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%