4-benzoyl-1H-pyrazol-5-amine

• ChemBase ID: 806476
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: C(=O)(c1ccccc1)c1cn[nH]c1N
• Canonical SMILES: O=C(c1cn[nH]c1N)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-10-8(6-12-13-10)9(14)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13)
• InChIKey: VZRRGPQFSVSHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-benzoyl-2H-pyrazol-3-amine
• Synonyms: (5-AMINO-1H-PYRAZOL-4-YL)(PHENYL)METHANONE

Database IDs

• CAS Number: 52887-29-3

CALCULATED PROPERTIES

• Acid pKa: 8.277942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6457293
• LogD (pH = 7.4): 1.5945232
• Log P: 1.6471479
• Molar Refractivity: 54.2746 cm^3
• Polarizability: 19.925262 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%