4-(2H-1,3-benzodioxol-5-yl)-3-(pyridin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 236590
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: c1(c(n[nH]c1N)c1ncccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccc2c(c1)OCO2)c1ccccn1
• InChI: InChI=1S/C15H12N4O2/c16-15-13(9-4-5-11-12(7-9)21-8-20-11)14(18-19-15)10-3-1-2-6-17-10/h1-7H,8H2,(H3,16,18,19)
• InChIKey: LZUDITQXLJOVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(pyridin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-2H-pyrazol-3-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-3-(pyridin-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD22196609
• PubChem SID: 164292500
• PubChem CID: 62824445

CALCULATED PROPERTIES

• Acid pKa: 14.025384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0091212
• LogD (pH = 7.4): 2.0095024
• Log P: 2.0095072
• Molar Refractivity: 76.8375 cm^3
• Polarizability: 31.757538 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%