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

C20H23BFN3O2 — CID 157391708

IUPAC6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1cc2c(B3OC(C)(C)C(C)(C)O3)c(F)ccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H23BFN3O2/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/h7-11H,1-6H3
InChIKeyYVFNIWWQLNYDJD-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.38
Rot. Bonds2

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

6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 157391708) has the molecular formula C20H23BFN3O2 and a molecular weight of 367.23 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID157391708
Molecular FormulaC20H23BFN3O2
Molecular Weight367.23 g/mol
Exact Mass367.19
IUPAC Name6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCc1cc2c(B3OC(C)(C)C(C)(C)O3)c(F)ccc2nc1-c1cnn(C)c1
InChIInChI=1S/C20H23BFN3O2/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/h7-11H,1-6H3
InChIKeyYVFNIWWQLNYDJD-UHFFFAOYSA-N
XLogP3.38
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nerispirdine
CID 3081185
Dihydropyrrolopyrazole, 7d
CID 9946092
(3-Ethyl-indol-1-yl)-propyl-pyridin-4-yl-amine
CID 10850308
2-Phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11470612
(R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 10019811
(R)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 16059780
Nerispirdine hydrochloride
CID 9818503
(3-Methyl-indol-1-yl)-propyl-pyridin-4-yl-amine
CID 10635415
4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
4-(1-Benzyl-3-pyridin-2-yl-1H-pyrazol-4-yl)-quinoline
CID 10361281
4-[2-(6-Methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-quinoline
CID 21992678
4-(2-(6-ethylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992913

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 157391708) is 6-fluoro-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 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cc1cc2c(B3OC(C)(C)C(C)(C)O3)c(F)ccc2nc1-c1cnn(C)c1.
What is the InChIKey of 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is YVFNIWWQLNYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BFN3O2/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/h7-11H,1-6H3.
What are the key properties of 6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
6-fluoro-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 367.23 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-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 157391708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).