5-amino-1-(pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 237257
• Molecular Formular: C8H8N6O
• Molecular Mass: 204.18872
• Monoisotopic Mass: 204.07595891
• SMILES: n1(c(c(cn1)C(=O)N)N)c1ncccn1
• Canonical SMILES: NC(=O)c1cnn(c1N)c1ncccn1
• InChI: InChI=1S/C8H8N6O/c9-6-5(7(10)15)4-13-14(6)8-11-2-1-3-12-8/h1-4H,9H2,(H2,10,15)
• InChIKey: JQTCJFSLGHOBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375232
• PubChem SID: 164293167
• PubChem CID: 23400189

CALCULATED PROPERTIES

• Acid pKa: 13.1683655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42472917
• LogD (pH = 7.4): -0.42465493
• Log P: -0.42465466
• Molar Refractivity: 54.0621 cm^3
• Polarizability: 19.029732 Å^3
• Polar Surface Area: 112.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): -1.469

Product Information

• Purity: 95%