9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile

C₁₇H₈ClF₆N₅S — CID 155028426

About 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile

9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile (PubChem CID 155028426) has the molecular formula C₁₇H₈ClF₆N₅S and a molecular weight of 463.79 g/mol. Its IUPAC name is 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile.

Molecular Properties

• Compound Name: 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
• PubChem CID: 155028426
• Molecular Formula: C₁₇H₈ClF₆N₅S
• Molecular Weight: 463.79 g/mol
• Exact Mass: 463.01
• IUPAC Name: 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
• SMILES: C=CC1(CC#N)Nc2c(SC(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21
• InChI: InChI=1S/C17H8ClF6N5S/c1-2-15(3-4-25)9-5-8(16(19,20)21)6-10(18)12(9)29-14(27-15)13(11(7-26)28-29)30-17(22,23)24/h2,5-6,27H,1,3H2
• InChIKey: IPGNHXKQWRYDSN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 77.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.79
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

The IUPAC name of 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile (CID 155028426) is 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile.

What is the SMILES notation for 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

The canonical SMILES for 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile is C=CC1(CC#N)Nc2c(SC(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21.

What is the InChIKey of 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

The InChIKey is IPGNHXKQWRYDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N5S/c1-2-15(3-4-25)9-5-8(16(19,20)21)6-10(18)12(9)29-14(27-15)13(11(7-26)28-29)30-17(22,23)24/h2,5-6,27H,1,3H2.

What are the key properties of 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile has a molecular weight of 463.79 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile is sourced from PubChem (CID 155028426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155028426 — identifiers, structure, computed properties (public domain)

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