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

• ChemBase ID: 284590
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c(n[nH]c1N)C1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C13H13N3O2/c14-13-11(12(15-16-13)7-1-2-7)8-3-4-9-10(5-8)18-6-17-9/h3-5,7H,1-2,6H2,(H3,14,15,16)
• InChIKey: YJAIWDOJDAVHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209121
• PubChem SID: 180670121
• PubChem CID: 43157849

CALCULATED PROPERTIES

• Acid pKa: 14.716322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7084596
• LogD (pH = 7.4): 1.7192804
• Log P: 1.7194201
• Molar Refractivity: 66.5929 cm^3
• Polarizability: 26.391502 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%