2-(4-amino-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 62379
• Molecular Formular: C10H17ClN4O2
• Molecular Mass: 260.72058
• Monoisotopic Mass: 260.10400348
• SMILES: n1(ncc(c1)N)CC(=O)NCC1OCCC1.Cl
• Canonical SMILES: O=C(Cn1ncc(c1)N)NCC1CCCO1.Cl
• InChI: InChI=1S/C10H16N4O2.ClH/c11-8-4-13-14(6-8)7-10(15)12-5-9-2-1-3-16-9;/h4,6,9H,1-3,5,7,11H2,(H,12,15);1H
• InChIKey: PVNWIIUGVOTCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide hydrochloride
• Synonyms: 2-(4-Amino-pyrazol-1-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21605950
• PubChem SID: 162028118
• PubChem CID: 71298697

CALCULATED PROPERTIES

• Acid pKa: 15.034801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1145468
• LogD (pH = 7.4): -1.1145147
• Log P: -1.1145144
• Molar Refractivity: 70.72 cm^3
• Polarizability: 22.394485 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false