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

• ChemBase ID: 249207
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(C(=O)NCCO)[nH]ncc1
• Canonical SMILES: OCCNC(=O)c1ccn[nH]1
• InChI: InChI=1S/C6H9N3O2/c10-4-3-7-6(11)5-1-2-8-9-5/h1-2,10H,3-4H2,(H,7,11)(H,8,9)
• InChIKey: IAENCFCNHPYZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02932878
• PubChem SID: 164305117
• PubChem CID: 2061007

CALCULATED PROPERTIES

• Acid pKa: 9.150947
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4184703
• LogD (pH = 7.4): -1.4258052
• Log P: -1.4183547
• Molar Refractivity: 39.8903 cm^3
• Polarizability: 14.381367 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%