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

• ChemBase ID: 284909
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(nn(c1N)C)C1CC1C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC1CC1c1nn(c(c1c1ccc2c(c1)OCO2)N)C
• InChI: InChI=1S/C15H17N3O2/c1-8-5-10(8)14-13(15(16)18(2)17-14)9-3-4-11-12(6-9)20-7-19-11/h3-4,6,8,10H,5,7,16H2,1-2H3
• InChIKey: UELWQXZPMUVCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12541420
• PubChem SID: 180670440
• PubChem CID: 43158925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.122568
• LogD (pH = 7.4): 2.1300194
• Log P: 2.1301153
• Molar Refractivity: 86.3575 cm^3
• Polarizability: 29.994587 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%