2-(4-amino-1H-pyrazol-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 62374
• Molecular Formular: C9H15ClN4O
• Molecular Mass: 230.6946
• Monoisotopic Mass: 230.0934388
• SMILES: n1(ncc(c1)N)CC(=O)N1CCCC1.Cl
• Canonical SMILES: O=C(N1CCCC1)Cn1ncc(c1)N.Cl
• InChI: InChI=1S/C9H14N4O.ClH/c10-8-5-11-13(6-8)7-9(14)12-3-1-2-4-12;/h5-6H,1-4,7,10H2;1H
• InChIKey: RHDWYEJTPAEDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-1-(pyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: 2-(4-Amino-pyrazol-1-yl)-1-pyrrolidin-1-yl-ethanone hydrochloride

Database IDs

• MDL Number: MFCD21605945
• PubChem SID: 162028113
• PubChem CID: 71298692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9036623
• LogD (pH = 7.4): -0.9036302
• Log P: -0.9036298
• Molar Refractivity: 64.903 cm^3
• Polarizability: 19.832418 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false