N-(2-hydroxyethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 43246
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nccc1)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C12H13N3O2/c16-9-7-13-12(17)10-2-4-11(5-3-10)15-8-1-6-14-15/h1-6,8,16H,7,9H2,(H,13,17)
• InChIKey: KBOKPCXLUDUEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-(2-hydroxyethyl)-4-(1H-pyrazol-1-yl)benzenecarboxamide; N-(2-Hydroxyethyl)-4-(1H-pyrazol-1-yl)-benzenecarboxamide

Database IDs

• MDL Number: MFCD09607919
• PubChem SID: 162048009
• PubChem CID: 24213804

CALCULATED PROPERTIES

• Acid pKa: 15.15539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44322124
• LogD (pH = 7.4): 0.44327793
• Log P: 0.44327867
• Molar Refractivity: 64.6871 cm^3
• Polarizability: 24.541416 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%