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

• ChemBase ID: 62165
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: c1(cn(nc1)CCN)NC(=O)C1CCCC1.Cl.Cl
• Canonical SMILES: NCCn1ncc(c1)NC(=O)C1CCCC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c12-5-6-15-8-10(7-13-15)14-11(16)9-3-1-2-4-9;;/h7-9H,1-6,12H2,(H,14,16);2*1H
• InChIKey: QUIFAZUWXYVMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605808
• PubChem SID: 162027904
• PubChem CID: 71298560

CALCULATED PROPERTIES

• Acid pKa: 11.749057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.489371
• LogD (pH = 7.4): -1.6629654
• Log P: 0.51076597
• Molar Refractivity: 74.3754 cm^3
• Polarizability: 23.792356 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