1-(2-chlorophenoxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278279
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(nn(cc1)COc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1OCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C11H9ClN2O3/c12-8-3-1-2-4-10(8)17-7-14-6-5-9(13-14)11(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: SIBGVAKNBXLWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04042426
• PubChem SID: 164334189
• PubChem CID: 671239

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49524695
• LogD (pH = 7.4): -0.64820296
• Log P: 2.8027344
• Molar Refractivity: 72.0121 cm^3
• Polarizability: 23.57315 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%