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

• ChemBase ID: 273536
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: c1(c(n[nH]c1N)c1cscc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccc2c(c1)OCO2)c1cscc1
• InChI: InChI=1S/C14H11N3O2S/c15-14-12(13(16-17-14)9-3-4-20-6-9)8-1-2-10-11(5-8)19-7-18-10/h1-6H,7H2,(H3,15,16,17)
• InChIKey: OHNSWNNPYBSLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12568656
• PubChem SID: 164329446
• PubChem CID: 43335457

CALCULATED PROPERTIES

• Acid pKa: 14.389061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.61999
• LogD (pH = 7.4): 2.621749
• Log P: 2.6217713
• Molar Refractivity: 76.4722 cm^3
• Polarizability: 31.289461 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.833

Product Information

• Purity: 95%