5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 115445
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: c1(c(n(nc1)CCO)N)C(=O)N
• Canonical SMILES: Nc1c(cnn1CCO)C(=O)N
• InChI: InChI=1S/C6H10N4O2/c7-5-4(6(8)12)3-9-10(5)1-2-11/h3,11H,1-2,7H2,(H2,8,12)
• InChIKey: DLEVMTCGZIVZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(2-hydroxyethyl)pyrazole-4-carboxamide
• Synonyms: 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 58046-52-9
• MDL Number: MFCD00090786
• PubChem SID: 162101399
• PubChem CID: 223690

CALCULATED PROPERTIES

• Acid pKa: 13.363206
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5283606
• LogD (pH = 7.4): -1.527995
• Log P: -1.5279908
• Molar Refractivity: 54.2858 cm^3
• Polarizability: 15.473163 Å^3
• Polar Surface Area: 107.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Partition Coefficient: -2.138
• Hydrophobicity(logP): -2.012

Product Information

• Purity: 95%; 95+%