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

• ChemBase ID: 284908
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(nn(c1N)C)C1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1nc(c(c1N)c1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C16H19N3O2/c1-19-16(17)14(15(18-19)10-4-2-3-5-10)11-6-7-12-13(8-11)21-9-20-12/h6-8,10H,2-5,9,17H2,1H3
• InChIKey: SBWMEHLEJPYOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-cyclopentyl-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-cyclopentyl-2-methylpyrazol-3-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-5-cyclopentyl-2-methyl-2,3-dihydro-1H-pyrazol-3-imine

Database IDs

• MDL Number: MFCD13660328
• PubChem SID: 180670439
• PubChem CID: 43336668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7242305
• LogD (pH = 7.4): 2.7321317
• Log P: 2.7322335
• Molar Refractivity: 91.0109 cm^3
• Polarizability: 31.837263 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.405

Product Information

• Purity: 95%