2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline

C20H21BF3N3O2 — CID 151074478

IUPAC2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline
SMILESCn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C20H21BF3N3O2/c1-18(2)19(3,4)29-21(28-18)15-7-6-8-16-13(15)9-14(20(22,23)24)17(26-16)12-10-25-27(5)11-12/h6-11H,1-5H3
InChIKeyMIVBKHYSQGSIPY-UHFFFAOYSA-N
MW403.21 g/mol
LogP3.95
Rot. Bonds2

About 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline

2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline (PubChem CID 151074478) has the molecular formula C20H21BF3N3O2 and a molecular weight of 403.21 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline
PubChem CID151074478
Molecular FormulaC20H21BF3N3O2
Molecular Weight403.21 g/mol
Exact Mass403.17
IUPAC Name2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline
SMILESCn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C20H21BF3N3O2/c1-18(2)19(3,4)29-21(28-18)15-7-6-8-16-13(15)9-14(20(22,23)24)17(26-16)12-10-25-27(5)11-12/h6-11H,1-5H3
InChIKeyMIVBKHYSQGSIPY-UHFFFAOYSA-N
XLogP3.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 53.95
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
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CID 9946092
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CID 10019811
(R)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 16059780
4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
4-(3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)quinoline
CID 4464598
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
4-(3-Methyl-1-phenylpyrazol-4-yl)quinoline
CID 70687762
7-Fluoro-4-(1-phenylpyrazol-4-yl)quinoline
CID 70689815
4-(5-Methyl-1-phenylpyrazol-4-yl)quinoline
CID 70694002
4-(1-Phenylpyrazol-4-yl)-7-(trifluoromethyl)quinoline
CID 70694003

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline (CID 151074478) is 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline is Cn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)(F)F)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline?
The InChIKey is MIVBKHYSQGSIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF3N3O2/c1-18(2)19(3,4)29-21(28-18)15-7-6-8-16-13(15)9-14(20(22,23)24)17(26-16)12-10-25-27(5)11-12/h6-11H,1-5H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline?
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline has a molecular weight of 403.21 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)quinoline is sourced from PubChem (CID 151074478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).