4-amino-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 289809
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: O=C(c1nn(c2ccccc2)cc1N)O
• Canonical SMILES: OC(=O)c1nn(cc1N)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c11-8-6-13(12-9(8)10(14)15)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,15)
• InChIKey: YAAFWVJWMRAZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-amino-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-Amino-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 64299-26-9
• PubChem SID: 180675340
• PubChem CID: 12363470

CALCULATED PROPERTIES

• Acid pKa: 3.7660725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18855673
• LogD (pH = 7.4): -1.354084
• Log P: 1.9235716
• Molar Refractivity: 56.0043 cm^3
• Polarizability: 20.890297 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%