5-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 59190
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: [nH]1nc(cc1CCO)C(=O)N
• Canonical SMILES: NC(=O)c1cc([nH]n1)CCO
• InChI: InChI=1S/C6H9N3O2/c7-6(11)5-3-4(1-2-10)8-9-5/h3,10H,1-2H2,(H2,7,11)(H,8,9)
• InChIKey: YEKUHERXGBMWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(2-Hydroxyethyl)-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD18064570
• PubChem SID: 162063953
• PubChem CID: 51342176

CALCULATED PROPERTIES

• Acid pKa: 12.155831
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2734724
• LogD (pH = 7.4): -1.2734756
• Log P: -1.2734685
• Molar Refractivity: 40.0106 cm^3
• Polarizability: 14.309732 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false