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

C36H44BClN6O2 — CID 158843707

IUPAC5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)cccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H24BN3O2.C14H12ClN3.2CH4/c1-13-10-15-16(21-25-19(2,3)20(4,5)26-21)8-7-9-17(15)23-18(13)14-11-22-24(6)12-14;1-9-6-11-12(15)4-3-5-13(11)17-14(9)10-7-16-18(2)8-10;;/h7-12H,1-6H3;3-8H,1-2H3;2*1H4
InChIKeyIYOIINZLOCCHDV-UHFFFAOYSA-N
MW639.05 g/mol
LogP8.11
Rot. Bonds3

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

5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158843707) has the molecular formula C36H44BClN6O2 and a molecular weight of 639.05 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID158843707
Molecular FormulaC36H44BClN6O2
Molecular Weight639.05 g/mol
Exact Mass638.33
IUPAC Name5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESC.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)cccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H24BN3O2.C14H12ClN3.2CH4/c1-13-10-15-16(21-25-19(2,3)20(4,5)26-21)8-7-9-17(15)23-18(13)14-11-22-24(6)12-14;1-9-6-11-12(15)4-3-5-13(11)17-14(9)10-7-16-18(2)8-10;;/h7-12H,1-6H3;3-8H,1-2H3;2*1H4
InChIKeyIYOIINZLOCCHDV-UHFFFAOYSA-N
XLogP8.11
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.05
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992575
7-Chloro-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-quinoline
CID 44346052
Dihydropyrrolopyrazole, 7b
CID 21992836
4-[2-(6-chloro-2-pyridinyl)-5-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
CID 21992658
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
2-[1-[(2-Chlorophenyl)methyl]pyrazol-4-yl]quinoline
CID 4610834
2-[1-(3-Chloro-2-methylphenyl)pyrazol-4-yl]-4-methylquinoline
CID 10286641
7-chloro-4-(3-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl)quinoline
CID 21992502
7-chloro-4-[3-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]quinoline
CID 21992588
4-(2-(4-Chloropyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992774

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158843707) is 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is C.C.Cc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2nc1-c1cnn(C)c1.Cc1cc2c(Cl)cccc2nc1-c1cnn(C)c1.
What is the InChIKey of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is IYOIINZLOCCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O2.C14H12ClN3.2CH4/c1-13-10-15-16(21-25-19(2,3)20(4,5)26-21)8-7-9-17(15)23-18(13)14-11-22-24(6)12-14;1-9-6-11-12(15)4-3-5-13(11)17-14(9)10-7-16-18(2)8-10;;/h7-12H,1-6H3;3-8H,1-2H3;2*1H4.
What are the key properties of 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 639.05 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;methane;3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158843707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).