1-(2,5-dichlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283631
• Molecular Formular: C11H8Cl2N2O3
• Molecular Mass: 287.09882
• Monoisotopic Mass: 285.99119749
• SMILES: c1(nn(cc1)COc1cc(ccc1Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)OCn1ccc(n1)C(=O)O)Cl
• InChI: InChI=1S/C11H8Cl2N2O3/c12-7-1-2-8(13)10(5-7)18-6-15-4-3-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)
• InChIKey: HVMOYAVGZMKNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dichlorophenoxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,5-dichlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967884
• PubChem SID: 180669162
• PubChem CID: 19618649

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0992916
• LogD (pH = 7.4): -0.044158265
• Log P: 3.406779
• Molar Refractivity: 76.8169 cm^3
• Polarizability: 25.52423 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%