9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile

C15H7ClF6N4OS — CID 155028447

IUPAC9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
SMILESC=CC1Nc2c(S(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C15H7ClF6N4OS/c1-2-9-7-3-6(14(17,18)19)4-8(16)11(7)26-13(24-9)12(10(5-23)25-26)28(27)15(20,21)22/h2-4,9,24H,1H2
InChIKeySZQLERNWTBHMAD-UHFFFAOYSA-N
MW440.76 g/mol
LogP4.70
Rot. Bonds2

About 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile

9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile (PubChem CID 155028447) has the molecular formula C15H7ClF6N4OS and a molecular weight of 440.76 g/mol. Its IUPAC name is 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile.

Molecular Properties

Compound Name9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
PubChem CID155028447
Molecular FormulaC15H7ClF6N4OS
Molecular Weight440.76 g/mol
Exact Mass439.99
IUPAC Name9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
SMILESC=CC1Nc2c(S(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C15H7ClF6N4OS/c1-2-9-7-3-6(14(17,18)19)4-8(16)11(7)26-13(24-9)12(10(5-23)25-26)28(27)15(20,21)22/h2-4,9,24H,1H2
InChIKeySZQLERNWTBHMAD-UHFFFAOYSA-N
XLogP4.70
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile?
The IUPAC name of 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile (CID 155028447) is 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile.
What is the SMILES notation for 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile?
The canonical SMILES for 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile is C=CC1Nc2c(S(=O)C(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21.
What is the InChIKey of 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile?
The InChIKey is SZQLERNWTBHMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6N4OS/c1-2-9-7-3-6(14(17,18)19)4-8(16)11(7)26-13(24-9)12(10(5-23)25-26)28(27)15(20,21)22/h2-4,9,24H,1H2.
What are the key properties of 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile?
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile has a molecular weight of 440.76 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile is sourced from PubChem (CID 155028447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).