1-(3-chlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278278
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(nn(cc1)COc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)OCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C11H9ClN2O3/c12-8-2-1-3-9(6-8)17-7-14-5-4-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: WUGZGUATQQXXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenoxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3-chlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04967915
• PubChem SID: 164334188
• PubChem CID: 7017315

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.495247
• LogD (pH = 7.4): -0.6482029
• Log P: 2.8027344
• Molar Refractivity: 72.0121 cm^3
• Polarizability: 23.55603 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%