5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine

C24H26BrN3O4 — CID 155658227

IUPAC5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
SMILESBrc1cccc(C2(CCOc3ccc(-c4ccnn4C4CCCCO4)nc3)OCCO2)c1
InChIInChI=1S/C24H26BrN3O4/c25-19-5-3-4-18(16-19)24(31-14-15-32-24)10-13-29-20-7-8-21(26-17-20)22-9-11-27-28(22)23-6-1-2-12-30-23/h3-5,7-9,11,16-17,23H,1-2,6,10,12-15H2
InChIKeyHUUJSJFREYZCLC-UHFFFAOYSA-N
MW500.39 g/mol
LogP5.08
Rot. Bonds7

About 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine

5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine (PubChem CID 155658227) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
PubChem CID155658227
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine
SMILESBrc1cccc(C2(CCOc3ccc(-c4ccnn4C4CCCCO4)nc3)OCCO2)c1
InChIInChI=1S/C24H26BrN3O4/c25-19-5-3-4-18(16-19)24(31-14-15-32-24)10-13-29-20-7-8-21(26-17-20)22-9-11-27-28(22)23-6-1-2-12-30-23/h3-5,7-9,11,16-17,23H,1-2,6,10,12-15H2
InChIKeyHUUJSJFREYZCLC-UHFFFAOYSA-N
XLogP5.08
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine?
The IUPAC name of 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine (CID 155658227) is 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine.
What is the SMILES notation for 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine?
The canonical SMILES for 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine is Brc1cccc(C2(CCOc3ccc(-c4ccnn4C4CCCCO4)nc3)OCCO2)c1.
What is the InChIKey of 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine?
The InChIKey is HUUJSJFREYZCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c25-19-5-3-4-18(16-19)24(31-14-15-32-24)10-13-29-20-7-8-21(26-17-20)22-9-11-27-28(22)23-6-1-2-12-30-23/h3-5,7-9,11,16-17,23H,1-2,6,10,12-15H2.
What are the key properties of 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine?
5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine has a molecular weight of 500.39 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3-bromophenyl)-1,3-dioxolan-2-yl]ethoxy]-2-[2-(oxan-2-yl)pyrazol-3-yl]pyridine is sourced from PubChem (CID 155658227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).