5-amino-1-(oxan-4-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 289709
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: N#Cc1c(N)n(C2CCOCC2)nc1
• Canonical SMILES: N#Cc1cnn(c1N)C1CCOCC1
• InChI: InChI=1S/C9H12N4O/c10-5-7-6-12-13(9(7)11)8-1-3-14-4-2-8/h6,8H,1-4,11H2
• InChIKey: UMPNYNSSLRKJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(oxan-4-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(oxan-4-yl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1082745-49-0
• PubChem SID: 180675240
• PubChem CID: 42609130

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52156395
• LogD (pH = 7.4): -0.5212508
• Log P: -0.5212468
• Molar Refractivity: 63.1122 cm^3
• Polarizability: 19.237896 Å^3
• Polar Surface Area: 76.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%