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

C17H8ClF6N5S — CID 155028426

IUPAC9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
SMILESC=CC1(CC#N)Nc2c(SC(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=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
InChIKeyIPGNHXKQWRYDSN-UHFFFAOYSA-N
MW463.79 g/mol
LogP5.75
Rot. Bonds3

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 Name9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
PubChem CID155028426
Molecular FormulaC17H8ClF6N5S
Molecular Weight463.79 g/mol
Exact Mass463.01
IUPAC Name9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
SMILESC=CC1(CC#N)Nc2c(SC(F)(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=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
InChIKeyIPGNHXKQWRYDSN-UHFFFAOYSA-N
XLogP5.75
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 162257850
9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028453
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl(2-methylsulfanylethyl)amino]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11591562
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 118070164
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 161170927
[2-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]-2-oxoethyl] acetate
CID 54515896
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(4,5-dimethyl-1-oxo-3,6-dihydrothiazin-2-yl)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 10196478
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(pyrazin-2-ylmethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11179818
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413

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).