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

• ChemBase ID: 43231
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(c(cc(n2nccc2)cc1)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C12H12ClN3O2/c13-11-8-9(16-6-1-4-15-16)2-3-10(11)12(18)14-5-7-17/h1-4,6,8,17H,5,7H2,(H,14,18)
• InChIKey: GSAZJKOCCNFENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09865002
• PubChem SID: 162047994
• PubChem CID: 25919012

CALCULATED PROPERTIES

• Acid pKa: 13.970076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0472661
• LogD (pH = 7.4): 1.0473225
• Log P: 1.0473233
• Molar Refractivity: 69.4919 cm^3
• Polarizability: 26.459496 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%