N-(2-aminophenyl)-1H-indazole-3-carboxamide

• ChemBase ID: 236987
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C14H12N4O/c15-10-6-2-4-8-12(10)16-14(19)13-9-5-1-3-7-11(9)17-18-13/h1-8H,15H2,(H,16,19)(H,17,18)
• InChIKey: HHYTZRZOKJALCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)-1H-indazole-3-carboxamide
• Synonyms: N-(2-aminophenyl)-1H-indazole-3-carboxamide

Database IDs

• MDL Number: MFCD12550095
• PubChem SID: 164292897
• PubChem CID: 45086878

CALCULATED PROPERTIES

• Acid pKa: 9.775608
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9426566
• LogD (pH = 7.4): 1.9433101
• Log P: 1.9451169
• Molar Refractivity: 75.935 cm^3
• Polarizability: 28.413486 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%