3-{[(2,3-difluorophenyl)methyl]amino}-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283652
• Molecular Formular: C11H9F2N3O2
• Molecular Mass: 253.2048664
• Monoisotopic Mass: 253.06628298
• SMILES: c1(cc(n[nH]1)NCc1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)NCc1cccc(c1F)F
• InChI: InChI=1S/C11H9F2N3O2/c12-7-3-1-2-6(10(7)13)5-14-9-4-8(11(17)18)15-16-9/h1-4H,5H2,(H,17,18)(H2,14,15,16)
• InChIKey: DMPYCOCSGHMHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,3-difluorophenyl)methyl]amino}-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-{[(2,3-difluorophenyl)methyl]amino}-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-{[(2,3-difluorophenyl)methyl]amino}-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08697070
• PubChem SID: 180669183
• PubChem CID: 19624686

CALCULATED PROPERTIES

• Acid pKa: 4.257203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.638203
• LogD (pH = 7.4): -1.0822135
• Log P: 1.8051909
• Molar Refractivity: 62.4318 cm^3
• Polarizability: 21.612312 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.352

Product Information

• Purity: 95%