5-amino-3-(2-hydroxyethoxy)-1H-pyrazole-4-carboxamide

• ChemBase ID: 280257
• Molecular Formular: C6H10N4O3
• Molecular Mass: 186.1686
• Monoisotopic Mass: 186.0752902
• SMILES: c1(c([nH]nc1OCCO)N)C(=O)N
• Canonical SMILES: OCCOc1n[nH]c(c1C(=O)N)N
• InChI: InChI=1S/C6H10N4O3/c7-4-3(5(8)12)6(10-9-4)13-2-1-11/h11H,1-2H2,(H2,8,12)(H3,7,9,10)
• InChIKey: AKIFRDFYEGKKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(2-hydroxyethoxy)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-5-(2-hydroxyethoxy)-2H-pyrazole-4-carboxamide
• Synonyms: 5-amino-3-(2-hydroxyethoxy)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD09702275
• PubChem SID: 180665788
• PubChem CID: 16228910

CALCULATED PROPERTIES

• Acid pKa: 11.182507
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2149401
• LogD (pH = 7.4): -1.2149386
• Log P: -1.2148806
• Molar Refractivity: 45.8465 cm^3
• Polarizability: 16.302202 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.624

Product Information

• Purity: 95%