1-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 263280
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: n1(nc(c2c1CCCCC2)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1nc(c2c1CCCCC2)C(=O)O
• InChI: InChI=1S/C15H14Cl2N2O2/c16-9-6-7-13(11(17)8-9)19-12-5-3-1-2-4-10(12)14(18-19)15(20)21/h6-8H,1-5H2,(H,20,21)
• InChIKey: FTEMDLUDGXXSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09050188
• PubChem SID: 164319190
• PubChem CID: 16777724

CALCULATED PROPERTIES

• Acid pKa: 3.146811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6434813
• LogD (pH = 7.4): 1.5170071
• Log P: 4.9715033
• Molar Refractivity: 83.0282 cm^3
• Polarizability: 31.859938 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.311

Product Information

• Purity: 95%