5-(furan-2-yl)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 73396
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: n1(c2ccccc2)c(cc(n1)C(=O)O)c1ccco1
• Canonical SMILES: OC(=O)c1nn(c(c1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C14H10N2O3/c17-14(18)11-9-12(13-7-4-8-19-13)16(15-11)10-5-2-1-3-6-10/h1-9H,(H,17,18)
• InChIKey: DYXLCKGZAKVTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-(Fur-2-yl)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 100537-55-1
• MDL Number: MFCD06245333
• PubChem SID: 162038316
• PubChem CID: 2771621

CALCULATED PROPERTIES

• Acid pKa: 3.1488545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4046816
• LogD (pH = 7.4): -0.72406065
• Log P: 2.7299707
• Molar Refractivity: 68.7085 cm^3
• Polarizability: 27.55972 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant