5-[2-(2-chlorophenoxy)ethyl]-3-(pyrrolidin-3-yl)-1H-pyrazole hydrochloride

• ChemBase ID: 62229
• Molecular Formular: C15H19Cl2N3O
• Molecular Mass: 328.23686
• Monoisotopic Mass: 327.0905176
• SMILES: n1c(cc([nH]1)CCOc1c(Cl)cccc1)C1CNCC1.Cl
• Canonical SMILES: Clc1ccccc1OCCc1[nH]nc(c1)C1CNCC1.Cl
• InChI: InChI=1S/C15H18ClN3O.ClH/c16-13-3-1-2-4-15(13)20-8-6-12-9-14(19-18-12)11-5-7-17-10-11;/h1-4,9,11,17H,5-8,10H2,(H,18,19);1H
• InChIKey: UMQNCDASIMDWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-chlorophenoxy)ethyl]-3-(pyrrolidin-3-yl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-[2-(2-chlorophenoxy)ethyl]-5-(pyrrolidin-3-yl)-2H-pyrazole hydrochloride
• Synonyms: 5-[2-(2-Chloro-phenoxy)-ethyl]-3-pyrrolidin-3-yl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD21605856
• PubChem SID: 162027968
• PubChem CID: 71298600

CALCULATED PROPERTIES

• Acid pKa: 14.893345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86145014
• LogD (pH = 7.4): -0.53018636
• Log P: 2.374524
• Molar Refractivity: 80.637 cm^3
• Polarizability: 30.980244 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false