2-amino-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide hydrochloride

• ChemBase ID: 267721
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: n1(nccc1)c1ccc(NC(=O)CN)cc1.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1)n1cccn1.Cl
• InChI: InChI=1S/C11H12N4O.ClH/c12-8-11(16)14-9-2-4-10(5-3-9)15-7-1-6-13-15;/h1-7H,8,12H2,(H,14,16);1H
• InChIKey: BYGBYWPRTSJQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[4-(pyrazol-1-yl)phenyl]acetamide hydrochloride
• Synonyms: 2-amino-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD16547628
• PubChem SID: 164323631
• PubChem CID: 47003095

CALCULATED PROPERTIES

• Acid pKa: 14.5673485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.000472
• LogD (pH = 7.4): -0.30600184
• Log P: 0.37264484
• Molar Refractivity: 62.6424 cm^3
• Polarizability: 23.80752 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%