1-(2-chloro-5-methylphenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278276
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(nn(cc1)COc1c(ccc(c1)C)Cl)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)OCn1ccc(n1)C(=O)O)Cl
• InChI: InChI=1S/C12H11ClN2O3/c1-8-2-3-9(13)11(6-8)18-7-15-5-4-10(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: QCMQLKZEDLJGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967904
• PubChem SID: 164334186
• PubChem CID: 7017311

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0086683
• LogD (pH = 7.4): -0.13478155
• Log P: 3.3161557
• Molar Refractivity: 77.0533 cm^3
• Polarizability: 25.321926 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%