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

• ChemBase ID: 284678
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1(c(nn(c1N)C)c1sccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1nc(c(c1N)c1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C15H13N3O2S/c1-18-15(16)13(14(17-18)12-3-2-6-21-12)9-4-5-10-11(7-9)20-8-19-10/h2-7H,8,16H2,1H3
• InChIKey: MCELRMFUVKZRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13660333
• PubChem SID: 180670209
• PubChem CID: 43336676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.741716
• LogD (pH = 7.4): 2.742148
• Log P: 2.7421534
• Molar Refractivity: 91.4723 cm^3
• Polarizability: 33.05982 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.228

Product Information

• Purity: 95%