3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C23H28BN3O3 — CID 156686508

IUPAC3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccc3ncc(-c4cnn(C5CCCCO5)c4)cc3c2)OC1(C)C
InChIInChI=1S/C23H28BN3O3/c1-22(2)23(3,4)30-24(29-22)19-8-9-20-16(12-19)11-17(13-25-20)18-14-26-27(15-18)21-7-5-6-10-28-21/h8-9,11-15,21H,5-7,10H2,1-4H3
InChIKeySJCZIHCQWIWRQE-UHFFFAOYSA-N
MW405.31 g/mol
LogP4.10
Rot. Bonds3

About 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 156686508) has the molecular formula C23H28BN3O3 and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID156686508
Molecular FormulaC23H28BN3O3
Molecular Weight405.31 g/mol
Exact Mass405.22
IUPAC Name3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccc3ncc(-c4cnn(C5CCCCO5)c4)cc3c2)OC1(C)C
InChIInChI=1S/C23H28BN3O3/c1-22(2)23(3,4)30-24(29-22)19-8-9-20-16(12-19)11-17(13-25-20)18-14-26-27(15-18)21-7-5-6-10-28-21/h8-9,11-15,21H,5-7,10H2,1-4H3
InChIKeySJCZIHCQWIWRQE-UHFFFAOYSA-N
XLogP4.10
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
1-[1-(oxan-4-yl)-3-quinolin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186514
4-(3-Methyl-1-phenylpyrazol-4-yl)quinoline
CID 70687762
4-(5-Methyl-1-phenylpyrazol-4-yl)quinoline
CID 70694002
4-(3,5-Dimethyl-1-phenylpyrazol-4-yl)quinoline
CID 70696128
7-[1-(oxan-4-yl)pyrazol-4-yl]-N-phenylquinolin-4-amine
CID 137647055
US11247989, Example 59
CID 132186407
4-[6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]morpholine
CID 58229502
1-(Tetrahydro-2H-pyran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 59276278
(1-(Tetrahydro-2H-pyran-2-yl)-1H-indazol-4-yl)boronic acid pinacol ester
CID 59592912
4-Methyl-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-5-[1-(tetrahydro-pyran-4-yl)-1H-pyrazol-4-yl]-pyridine
CID 121347855
(E)-6-iodo-3-(2-(pyridin-2-yl)vinyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 16726367

Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 156686508) is 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2ccc3ncc(-c4cnn(C5CCCCO5)c4)cc3c2)OC1(C)C.
What is the InChIKey of 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is SJCZIHCQWIWRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN3O3/c1-22(2)23(3,4)30-24(29-22)19-8-9-20-16(12-19)11-17(13-25-20)18-14-26-27(15-18)21-7-5-6-10-28-21/h8-9,11-15,21H,5-7,10H2,1-4H3.
What are the key properties of 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 405.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 156686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).