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

• ChemBase ID: 278277
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(nn(cc1)COc1cc(c(cc1)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: TXMDOVNIJJNEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967905
• PubChem SID: 164334187
• PubChem CID: 3245945

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0086684
• LogD (pH = 7.4): -0.13478154
• Log P: 3.3161557
• Molar Refractivity: 77.0533 cm^3
• Polarizability: 25.299181 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%