1-(1-benzylpyrrolidin-3-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 241213
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n1(c(cc(n1)C)N)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)N)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C15H20N4/c1-12-9-15(16)19(17-12)14-7-8-18(11-14)10-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11,16H2,1H3
• InChIKey: DFSAHSZVUSPRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-amine
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16518003
• PubChem SID: 164297123
• PubChem CID: 55070526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5527186
• LogD (pH = 7.4): 0.1595327
• Log P: 1.4841607
• Molar Refractivity: 88.7049 cm^3
• Polarizability: 29.556665 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%