3-(1H-indol-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 115747
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: c1(c2cc([nH]n2)N)c[nH]c2c1cccc2
• Canonical SMILES: Nc1[nH]nc(c1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H10N4/c12-11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H3,12,14,15)
• InChIKey: KJDIPMWYSLNOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(1H-indol-3-yl)-2H-pyrazol-3-amine
• Synonyms: 3-(1H-indol-3-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09743154
• PubChem SID: 162100681
• PubChem CID: 44116779

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.955356
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6670146
• LogD (pH = 7.4): 1.6695994
• Log P: 1.6696326
• Molar Refractivity: 59.5498 cm^3
• Polarizability: 24.520905 Å^3
• Polar Surface Area: 70.49 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Partition Coefficient: 2.559

Product Information

• Purity: 95+%