5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H19ClF3N3O4 — CID 168539573

IUPAC5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)c(Cl)c2)C(=O)O1
InChIInChI=1S/C21H19ClF3N3O4/c1-20(2)31-18(29)13(19(30)32-20)10-26-11-7-8-16(14(22)9-11)28-15-6-4-3-5-12(15)17(27-28)21(23,24)25/h7-10,26H,3-6H2,1-2H3
InChIKeyNRAZIYZRGOPMHT-UHFFFAOYSA-N
MW469.85 g/mol
LogP4.56
Rot. Bonds3

About 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539573) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539573
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC Name5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)c(Cl)c2)C(=O)O1
InChIInChI=1S/C21H19ClF3N3O4/c1-20(2)31-18(29)13(19(30)32-20)10-26-11-7-8-16(14(22)9-11)28-15-6-4-3-5-12(15)17(27-28)21(23,24)25/h7-10,26H,3-6H2,1-2H3
InChIKeyNRAZIYZRGOPMHT-UHFFFAOYSA-N
XLogP4.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione 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-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
CID 168595352
3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19626969
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537763
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345395
1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 168514539
1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 169325956
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
CID 169368197
N-[3-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372834
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539123

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539573) is 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)c(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NRAZIYZRGOPMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-20(2)31-18(29)13(19(30)32-20)10-26-11-7-8-16(14(22)9-11)28-15-6-4-3-5-12(15)17(27-28)21(23,24)25/h7-10,26H,3-6H2,1-2H3.
What are the key properties of 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 469.85 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).