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

• ChemBase ID: 241306
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n1(c(ccn1)N)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: Nc1ccnn1C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H18N4/c15-14-6-8-16-18(14)13-7-9-17(11-13)10-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11,15H2
• InChIKey: PCEMWNOPCGJGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11204067
• PubChem SID: 164297216
• PubChem CID: 43150728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7314672
• LogD (pH = 7.4): -0.0528099
• Log P: 1.3527905
• Molar Refractivity: 84.1134 cm^3
• Polarizability: 27.79388 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%