5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane

C36H42BClF2N6O2 — CID 157391706

IUPAC5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
SMILESC.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)c(F)ccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)c(F)ccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H23BFN3O2.C14H11ClFN3.2CH4/c1-12-9-14-16(24-18(12)13-10-23-25(6)11-13)8-7-15(22)17(14)21-26-19(2,3)20(4,5)27-21;1-8-5-10-12(4-3-11(16)13(10)15)18-14(8)9-6-17-19(2)7-9;;/h7-11H,1-6H3;3-7H,1-2H3;2*1H4
InChIKeyBMBSSDOZAQZQQR-UHFFFAOYSA-N
MW675.03 g/mol
LogP8.39
Rot. Bonds3

About 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane

5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane (PubChem CID 157391706) has the molecular formula C36H42BClF2N6O2 and a molecular weight of 675.03 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
PubChem CID157391706
Molecular FormulaC36H42BClF2N6O2
Molecular Weight675.03 g/mol
Exact Mass674.31
IUPAC Name5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
SMILESC.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)c(F)ccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)c(F)ccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H23BFN3O2.C14H11ClFN3.2CH4/c1-12-9-14-16(24-18(12)13-10-23-25(6)11-13)8-7-15(22)17(14)21-26-19(2,3)20(4,5)27-21;1-8-5-10-12(4-3-11(16)13(10)15)18-14(8)9-6-17-19(2)7-9;;/h7-11H,1-6H3;3-7H,1-2H3;2*1H4
InChIKeyBMBSSDOZAQZQQR-UHFFFAOYSA-N
XLogP8.39
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.03
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane with MolForge

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Related Compounds

US20230339900, Example 105
CID 162761066
4-[2-(6-chloro-2-pyridinyl)-5-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
CID 21992658
5-Chloro-3-[(3-methylpyrazol-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinoline
CID 69089647
4-[4-(2-Chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]quinoline
CID 137458588
3-(Difluoromethyl)-2-(1-methyl-1H-pyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 147251656
3-(Difluoromethyl)-2-(1-methylpyrazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 148084772
2-(1-Methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline
CID 151074478
6-Fluoro-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline
CID 152148930
Potassium;5-chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline;acetate
CID 159726103
2-chloro-5-(trifluoromethyl)pyridine;4-isocyano-N-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;4-isocyano-N-methyl-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline;methane
CID 159795205
5-Chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2,5-dichloro-3-(trifluoromethyl)quinoline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160452271
6-Fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157391708

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?
The IUPAC name of 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane (CID 157391706) is 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane.
What is the SMILES notation for 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?
The canonical SMILES for 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane is C.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)c(F)ccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)c(F)ccc2nc1-c1cnn(C)c1.
What is the InChIKey of 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?
The InChIKey is BMBSSDOZAQZQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BFN3O2.C14H11ClFN3.2CH4/c1-12-9-14-16(24-18(12)13-10-23-25(6)11-13)8-7-15(22)17(14)21-26-19(2,3)20(4,5)27-21;1-8-5-10-12(4-3-11(16)13(10)15)18-14(8)9-6-17-19(2)7-9;;/h7-11H,1-6H3;3-7H,1-2H3;2*1H4.
What are the key properties of 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?
5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane has a molecular weight of 675.03 g/mol, XLogP of 8.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane is sourced from PubChem (CID 157391706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).