4-chloro-1-(4-methylphenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283799
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(c(cn(n1)COc1ccc(cc1)C)Cl)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCn1cc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-8-2-4-9(5-3-8)18-7-15-6-10(13)11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: RPAFUQOBPMDPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968052
• PubChem SID: 180669330
• PubChem CID: 19618778

CALCULATED PROPERTIES

• Acid pKa: 3.0330775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8837064
• LogD (pH = 7.4): -0.15439126
• Log P: 3.3161557
• Molar Refractivity: 77.0533 cm^3
• Polarizability: 25.350153 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%