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

C20H22BF2N3O2 — CID 147251656

IUPAC3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)F)cn1
InChIInChI=1S/C20H22BF2N3O2/c1-19(2)20(3,4)28-21(27-19)15-7-6-8-16-13(15)9-14(18(22)23)17(25-16)12-10-24-26(5)11-12/h6-11,18H,1-5H3
InChIKeyCMUREJYIMDTKLY-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.87
Rot. Bonds3

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

3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 147251656) has the molecular formula C20H22BF2N3O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID147251656
Molecular FormulaC20H22BF2N3O2
Molecular Weight385.22 g/mol
Exact Mass385.18
IUPAC Name3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)F)cn1
InChIInChI=1S/C20H22BF2N3O2/c1-19(2)20(3,4)28-21(27-19)15-7-6-8-16-13(15)9-14(18(22)23)17(25-16)12-10-24-26(5)11-12/h6-11,18H,1-5H3
InChIKeyCMUREJYIMDTKLY-UHFFFAOYSA-N
XLogP3.87
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 147251656) is 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)F)cn1.
What is the InChIKey of 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is CMUREJYIMDTKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF2N3O2/c1-19(2)20(3,4)28-21(27-19)15-7-6-8-16-13(15)9-14(18(22)23)17(25-16)12-10-24-26(5)11-12/h6-11,18H,1-5H3.
What are the key properties of 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 385.22 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 147251656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).