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

• ChemBase ID: 273052
• Molecular Formular: C7H13ClN4O
• Molecular Mass: 204.65732
• Monoisotopic Mass: 204.07778874
• SMILES: n1[nH]cc(NC(=O)CCCN)c1.Cl
• Canonical SMILES: NCCCC(=O)Nc1c[nH]nc1.Cl
• InChI: InChI=1S/C7H12N4O.ClH/c8-3-1-2-7(12)11-6-4-9-10-5-6;/h4-5H,1-3,8H2,(H,9,10)(H,11,12);1H
• InChIKey: LVFFIJDNCGTUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1H-pyrazol-4-yl)butanamide hydrochloride
• IUPAC Traditional name: 4-amino-N-(1H-pyrazol-4-yl)butanamide hydrochloride
• Synonyms: 4-amino-N-(1H-pyrazol-4-yl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD18483250
• PubChem SID: 164328962
• PubChem CID: 54592735

CALCULATED PROPERTIES

• Acid pKa: 11.868127
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.901591
• LogD (pH = 7.4): -3.341221
• Log P: -0.9765187
• Molar Refractivity: 47.4225 cm^3
• Polarizability: 17.25036 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.177

Product Information

• Purity: 95%