1-(1-benzylpyrrolidin-3-yl)-4-chloro-1H-pyrazol-5-amine

• ChemBase ID: 241593
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: n1(c(c(cn1)Cl)N)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: Clc1cnn(c1N)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H17ClN4/c15-13-8-17-19(14(13)16)12-6-7-18(10-12)9-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10,16H2
• InChIKey: PRPMMHCYSZZNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-4-chloro-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(1-benzylpyrrolidin-3-yl)-4-chloropyrazol-3-amine
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)-4-chloro-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16518139
• PubChem SID: 164297503
• PubChem CID: 61734774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4390006
• LogD (pH = 7.4): 1.3154399
• Log P: 1.9568352
• Molar Refractivity: 88.9182 cm^3
• Polarizability: 29.685097 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%