5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 30101
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: n1(nc(c(c1C)Cl)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C11H11ClN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
• InChIKey: CLZYAKOJMOCPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(4-Chloro-3,5-dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD01858974
• PubChem SID: 160993408
• PubChem CID: 580506

CALCULATED PROPERTIES

• Acid pKa: 3.23621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6363621
• LogD (pH = 7.4): -1.7571732
• Log P: 1.3326907
• Molar Refractivity: 73.6446 cm^3
• Polarizability: 23.26494 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false