5-cyclopropyl-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255643
• Molecular Formular: C13H10Cl2N2O2
• Molecular Mass: 297.1367
• Monoisotopic Mass: 296.01193293
• SMILES: n1(c(c(cn1)C(=O)O)C1CC1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ncc(c1C1CC1)C(=O)O
• InChI: InChI=1S/C13H10Cl2N2O2/c14-8-3-4-11(10(15)5-8)17-12(7-1-2-7)9(6-16-17)13(18)19/h3-7H,1-2H2,(H,18,19)
• InChIKey: XEECCMDPMRNEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686682
• PubChem SID: 164311553
• PubChem CID: 22267684

CALCULATED PROPERTIES

• Acid pKa: 3.4328985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4852303
• LogD (pH = 7.4): 0.1518469
• Log P: 3.5480673
• Molar Refractivity: 73.6286 cm^3
• Polarizability: 28.26991 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.413

Product Information

• Purity: 95%