4-(4-amino-1H-pyrazol-1-yl)-N-methylbutanamide hydrochloride

• ChemBase ID: 31994
• Molecular Formular: C8H15ClN4O
• Molecular Mass: 218.6839
• Monoisotopic Mass: 218.0934388
• SMILES: n1n(cc(c1)N)CCCC(=O)NC.Cl
• Canonical SMILES: CNC(=O)CCCn1ncc(c1)N.Cl
• InChI: InChI=1S/C8H14N4O.ClH/c1-10-8(13)3-2-4-12-6-7(9)5-11-12;/h5-6H,2-4,9H2,1H3,(H,10,13);1H
• InChIKey: OPGBVEXGECVMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-1H-pyrazol-1-yl)-N-methylbutanamide hydrochloride
• IUPAC Traditional name: 4-(4-aminopyrazol-1-yl)-N-methylbutanamide hydrochloride
• Synonyms: 4-(4-Amino-pyrazol-1-yl)-N-methyl-butyramide hydrochloride

Database IDs

• MDL Number: MFCD11506647
• PubChem SID: 160995301
• PubChem CID: 46736570

CALCULATED PROPERTIES

• Acid pKa: 15.747346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0074686
• LogD (pH = 7.4): -1.0074298
• Log P: -1.0074294
• Molar Refractivity: 61.9197 cm^3
• Polarizability: 18.716795 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