4-(pyrrolidine-1-carbonyl)-1H-pyrazole hydrochloride

• ChemBase ID: 273023
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: C(=O)(c1c[nH]nc1)N1CCCC1.Cl
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCC1.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c12-8(7-5-9-10-6-7)11-3-1-2-4-11;/h5-6H,1-4H2,(H,9,10);1H
• InChIKey: HGKBYIYZHKPSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-1H-pyrazole hydrochloride
• Synonyms: 4-[(pyrrolidin-1-yl)carbonyl]-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD18483247
• PubChem SID: 164328933
• PubChem CID: 54592717

CALCULATED PROPERTIES

• Acid pKa: 9.973321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.018813776
• LogD (pH = 7.4): -0.019930394
• Log P: -0.0187803
• Molar Refractivity: 46.1582 cm^3
• Polarizability: 16.643711 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.023

Product Information

• Purity: 95%