[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

C22H19BClFN4O3 — CID 150744417

IUPAC[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESOB(O)c1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C22H19BClFN4O3/c24-14-4-5-17(25)15(10-14)22-16(12-29(28-22)21-3-1-2-8-32-21)18-6-7-19-20(27-18)9-13(11-26-19)23(30)31/h4-7,9-12,21,30-31H,1-3,8H2
InChIKeyJUNNGRPIEHRLNH-UHFFFAOYSA-N
MW452.68 g/mol
LogP3.33
Rot. Bonds4

About [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (PubChem CID 150744417) has the molecular formula C22H19BClFN4O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
PubChem CID150744417
Molecular FormulaC22H19BClFN4O3
Molecular Weight452.68 g/mol
Exact Mass452.12
IUPAC Name[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESOB(O)c1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C22H19BClFN4O3/c24-14-4-5-17(25)15(10-14)22-16(12-29(28-22)21-3-1-2-8-32-21)18-6-7-19-20(27-18)9-13(11-26-19)23(30)31/h4-7,9-12,21,30-31H,1-3,8H2
InChIKeyJUNNGRPIEHRLNH-UHFFFAOYSA-N
XLogP3.33
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The IUPAC name of [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (CID 150744417) is [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The canonical SMILES for [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is OB(O)c1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)ccc3F)nc2c1.
What is the InChIKey of [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The InChIKey is JUNNGRPIEHRLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BClFN4O3/c24-14-4-5-17(25)15(10-14)22-16(12-29(28-22)21-3-1-2-8-32-21)18-6-7-19-20(27-18)9-13(11-26-19)23(30)31/h4-7,9-12,21,30-31H,1-3,8H2.
What are the key properties of [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid has a molecular weight of 452.68 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 150744417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).