4-chloro-1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283764
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: c1(nn(cc1Cl)Cn1nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(cc1Cl)Cn1cccn1
• InChI: InChI=1S/C8H7ClN4O2/c9-6-4-13(11-7(6)8(14)15)5-12-3-1-2-10-12/h1-4H,5H2,(H,14,15)
• InChIKey: VVYFVYPPRVLBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-1-(1H-pyrazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967772
• PubChem SID: 180669295
• PubChem CID: 19618549

CALCULATED PROPERTIES

• Molar Refractivity: 74.4523 cm^3
• Polarizability: 19.748396 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.058588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0434014
• LogD (pH = 7.4): -2.0821621
• Log P: 1.1377366

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.505

Product Information

• Purity: 95%