5-[2-(2-methoxyphenoxy)ethyl]-3-(pyrrolidin-3-yl)-1H-pyrazole dihydrochloride

• ChemBase ID: 62221
• Molecular Formular: C16H23Cl2N3O2
• Molecular Mass: 360.27872
• Monoisotopic Mass: 359.11673235
• SMILES: n1c(cc([nH]1)CCOc1c(OC)cccc1)C1CNCC1.Cl.Cl
• Canonical SMILES: COc1ccccc1OCCc1[nH]nc(c1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C16H21N3O2.2ClH/c1-20-15-4-2-3-5-16(15)21-9-7-13-10-14(19-18-13)12-6-8-17-11-12;;/h2-5,10,12,17H,6-9,11H2,1H3,(H,18,19);2*1H
• InChIKey: UIPSHVJMFZTLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-methoxyphenoxy)ethyl]-3-(pyrrolidin-3-yl)-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 3-[2-(2-methoxyphenoxy)ethyl]-5-(pyrrolidin-3-yl)-2H-pyrazole dihydrochloride
• Synonyms: 5-[2-(2-Methoxy-phenoxy)-ethyl]-3-pyrrolidin-3-yl-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD21605849
• PubChem SID: 162027960
• PubChem CID: 71298593

CALCULATED PROPERTIES

• Acid pKa: 14.89334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6231661
• LogD (pH = 7.4): -1.2919022
• Log P: 1.6128081
• Molar Refractivity: 82.2954 cm^3
• Polarizability: 31.61167 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false