5-amino-1-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 160333
• Molecular Formular: C18H18N4
• Molecular Mass: 290.36232
• Monoisotopic Mass: 290.1531466
• SMILES: c1(c(nn(c1N)C(C)(C)C)c1cc2c(cccc2)cc1)C#N
• Canonical SMILES: N#Cc1c(nn(c1N)C(C)(C)C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H18N4/c1-18(2,3)22-17(20)15(11-19)16(21-22)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,20H2,1-3H3
• InChIKey: DZSWVSBKEMEABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butyl-3-(naphthalen-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazole-4-carbonitrile5-Amino-1-(tert-butyyl)-3-(1-naphthalenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-3-(1-naphthyl)-4-cyano-1-tert-butylpyrazole

Database IDs

• CAS Number: 221243-34-1
• PubChem SID: 162254468
• PubChem CID: 3247719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.593609
• LogD (pH = 7.4): 3.5940733
• Log P: 3.5940793
• Molar Refractivity: 99.6567 cm^3
• Polarizability: 35.96717 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 150-158°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Bishop, A.C., et al.: J. Am. Chem. Soc., 121, 627 (1999)