1-[(4-chloro-1H-pyrazol-1-yl)methyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283758
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: c1(cn(nc1)Cn1ncc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cnn(c1)Cn1ncc(c1)C(=O)O
• InChI: InChI=1S/C8H7ClN4O2/c9-7-2-11-13(4-7)5-12-3-6(1-10-12)8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: JYEOJQPBBADBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-1H-pyrazol-1-yl)methyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-chloropyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
• Synonyms: 1-[(4-chloro-1H-pyrazol-1-yl)methyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805379
• PubChem SID: 180669289
• PubChem CID: 19620030

CALCULATED PROPERTIES

• Acid pKa: 3.4232774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0677253
• LogD (pH = 7.4): -2.3958116
• Log P: 1.0024153
• Molar Refractivity: 74.8243 cm^3
• Polarizability: 19.729288 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%