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

• ChemBase ID: 238373
• Molecular Formular: C8H6N6
• Molecular Mass: 186.17344
• Monoisotopic Mass: 186.06539422
• SMILES: n1(c(c(cn1)C#N)N)c1ncccn1
• Canonical SMILES: N#Cc1cnn(c1N)c1ncccn1
• InChI: InChI=1S/C8H6N6/c9-4-6-5-13-14(7(6)10)8-11-2-1-3-12-8/h1-3,5H,10H2
• InChIKey: SIEFZVDTJZTHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09056386
• PubChem SID: 164294283
• PubChem CID: 11988225

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06926339
• LogD (pH = 7.4): -0.069199584
• Log P: -0.06919877
• Molar Refractivity: 50.7053 cm^3
• Polarizability: 17.972378 Å^3
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320 - 322°C
• Hydrophobicity(logP): -0.858

Product Information

• Purity: 95%