N-[2-(4-amino-1H-pyrazol-1-yl)ethyl]cyclopentanecarboxamide dihydrochloride

• ChemBase ID: 62898
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: n1n(cc(c1)N)CCNC(=O)C1CCCC1.Cl.Cl
• Canonical SMILES: O=C(C1CCCC1)NCCn1ncc(c1)N.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c12-10-7-14-15(8-10)6-5-13-11(16)9-3-1-2-4-9;;/h7-9H,1-6,12H2,(H,13,16);2*1H
• InChIKey: QVTCNYBEZWYSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-1H-pyrazol-1-yl)ethyl]cyclopentanecarboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(4-aminopyrazol-1-yl)ethyl]cyclopentanecarboxamide dihydrochloride
• Synonyms: Cyclopentanecarboxylic acid [2-(4-amino-pyrazol-1-yl)-ethyl]-amide dihydrochloride

Database IDs

• MDL Number: MFCD21606158
• PubChem SID: 162028637
• PubChem CID: 71298890

CALCULATED PROPERTIES

• Acid pKa: 15.591741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26293734
• LogD (pH = 7.4): 0.26297578
• Log P: 0.26297626
• Molar Refractivity: 73.6566 cm^3
• Polarizability: 23.500309 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false