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

• ChemBase ID: 278274
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nn(cc1)COc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)COc1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-11(15)10-6-7-13(12-10)8-16-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
• InChIKey: MGRKBHPBCKJFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04042415
• PubChem SID: 164334184
• PubChem CID: 671226

CALCULATED PROPERTIES

• Acid pKa: 3.168328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10879761
• LogD (pH = 7.4): -1.2522476
• Log P: 2.1986897
• Molar Refractivity: 67.2073 cm^3
• Polarizability: 21.624079 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%