4-(1H-indole-3-carbonyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 115748
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: c1(c(n(nc1)c1ccccc1)N)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: Nc1n(ncc1C(=O)c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C18H14N4O/c19-18-15(11-21-22(18)12-6-2-1-3-7-12)17(23)14-10-20-16-9-5-4-8-13(14)16/h1-11,20H,19H2
• InChIKey: MSFVMLZNLGIMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indole-3-carbonyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(1H-indole-3-carbonyl)-2-phenylpyrazol-3-amine
• Synonyms: (5-amino-1-phenyl-1H-pyrazol-4-yl)(1H-indol-3-yl)methanone

Database IDs

• MDL Number: MFCD09743155
• PubChem SID: 162100846
• PubChem CID: 42281670

CALCULATED PROPERTIES

• Acid pKa: 13.202481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5273366
• LogD (pH = 7.4): 3.5275412
• Log P: 3.5275445
• Molar Refractivity: 90.0354 cm^3
• Polarizability: 35.45861 Å^3
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.148

Product Information

• Purity: 95+%