1-[(4-chloro-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24927
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: c1(nn(Cn2ncc(c2)Cl)cc1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)Cn1ccc(n1)C(=O)O
• InChI: InChI=1S/C8H7ClN4O2/c9-6-3-10-13(4-6)5-12-2-1-7(11-12)8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: PWTVLIDGBCEKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-chloropyrazol-1-yl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 1-[(4-Chloro-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967760
• PubChem SID: 160988234
• PubChem CID: 19618540

CALCULATED PROPERTIES

• Acid pKa: 3.1713355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9184028
• LogD (pH = 7.4): -2.062525
• Log P: 1.3882656
• Molar Refractivity: 74.4523 cm^3
• Polarizability: 19.734556 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%