2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione

C18H15F3N2O4 — CID 168598744

IUPAC2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1nc(C(F)(F)F)cc1-c1ccccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H15F3N2O4/c1-17(2)26-15(24)12(16(25)27-17)8-10-6-4-5-7-11(10)13-9-14(18(19,20)21)22-23(13)3/h4-9H,1-3H3
InChIKeyPONMFYDMTWPQOB-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.33
Rot. Bonds2

About 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598744) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598744
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1nc(C(F)(F)F)cc1-c1ccccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H15F3N2O4/c1-17(2)26-15(24)12(16(25)27-17)8-10-6-4-5-7-11(10)13-9-14(18(19,20)21)22-23(13)3/h4-9H,1-3H3
InChIKeyPONMFYDMTWPQOB-UHFFFAOYSA-N
XLogP3.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168600381
benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate
CID 168613567
5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
4-methyl-N-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619411
1-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-phenylhydrazine
CID 169386944
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
2-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 175826085
1-(difluoromethyl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 162651648
ethane;1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 178058226
5-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 155293864
1-methyl-5-(1H-pyrrol-2-yl)-3-(trifluoromethyl)pyrazole
CID 136967042

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598744) is 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione is Cn1nc(C(F)(F)F)cc1-c1ccccc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is PONMFYDMTWPQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-17(2)26-15(24)12(16(25)27-17)8-10-6-4-5-7-11(10)13-9-14(18(19,20)21)22-23(13)3/h4-9H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 380.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).