9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline

C17H13Cl2F3N4OS — CID 161170927

IUPAC9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
SMILES[C-]#[N+]c1nn2c(c1S(=O)CC)NC(C=C)(CCl)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C17H13Cl2F3N4OS/c1-4-16(8-18)10-6-9(17(20,21)22)7-11(19)12(10)26-15(24-16)13(28(27)5-2)14(23-3)25-26/h4,6-7,24H,1,5,8H2,2H3
InChIKeyURDWZFDOMOTENV-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.27
Rot. Bonds4

About 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline

9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline (PubChem CID 161170927) has the molecular formula C17H13Cl2F3N4OS and a molecular weight of 449.29 g/mol. Its IUPAC name is 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
PubChem CID161170927
Molecular FormulaC17H13Cl2F3N4OS
Molecular Weight449.29 g/mol
Exact Mass448.01
IUPAC Name9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
SMILES[C-]#[N+]c1nn2c(c1S(=O)CC)NC(C=C)(CCl)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C17H13Cl2F3N4OS/c1-4-16(8-18)10-6-9(17(20,21)22)7-11(19)12(10)26-15(24-16)13(28(27)5-2)14(23-3)25-26/h4,6-7,24H,1,5,8H2,2H3
InChIKeyURDWZFDOMOTENV-UHFFFAOYSA-N
XLogP5.27
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 162257850
2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
CID 161231655
9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028426
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028453
9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028459
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028447
methyl 2-acetyl-9-chloro-5-(2-methoxy-2-oxoethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-5-carboxylate
CID 155028473
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole
CID 141064724
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
CID 174282954

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
The IUPAC name of 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline (CID 161170927) is 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
The canonical SMILES for 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline is [C-]#[N+]c1nn2c(c1S(=O)CC)NC(C=C)(CCl)c1cc(C(F)(F)F)cc(Cl)c1-2.
What is the InChIKey of 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
The InChIKey is URDWZFDOMOTENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4OS/c1-4-16(8-18)10-6-9(17(20,21)22)7-11(19)12(10)26-15(24-16)13(28(27)5-2)14(23-3)25-26/h4,6-7,24H,1,5,8H2,2H3.
What are the key properties of 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline has a molecular weight of 449.29 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 161170927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).