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

• ChemBase ID: 285004
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(n[nH]c1N)C1CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccc2c(c1)OCO2)C1CCCCC1
• InChI: InChI=1S/C16H19N3O2/c17-16-14(11-6-7-12-13(8-11)21-9-20-12)15(18-19-16)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H3,17,18,19)
• InChIKey: KQTBQOGIKFSFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13659751
• PubChem SID: 180670535
• PubChem CID: 43335446

CALCULATED PROPERTIES

• Acid pKa: 14.716583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0421567
• LogD (pH = 7.4): 3.0529861
• Log P: 3.053126
• Molar Refractivity: 80.3959 cm^3
• Polarizability: 31.918514 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.738

Product Information

• Purity: 95%