5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine

C22H18BrFN4O — CID 53466524

IUPAC5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(Br)cn3)cc2)n1
InChIInChI=1S/C22H18BrFN4O/c23-18-3-4-19(26-13-18)15-29-20-5-1-17(2-6-20)22-21(14-28(27-22)12-9-24)16-7-10-25-11-8-16/h1-8,10-11,13-14H,9,12,15H2
InChIKeySQPLCAZABPNRHV-UHFFFAOYSA-N
MW453.32 g/mol
LogP5.32
Rot. Bonds7

About 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine

5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine (PubChem CID 53466524) has the molecular formula C22H18BrFN4O and a molecular weight of 453.32 g/mol. Its IUPAC name is 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
PubChem CID53466524
Molecular FormulaC22H18BrFN4O
Molecular Weight453.32 g/mol
Exact Mass452.06
IUPAC Name5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(Br)cn3)cc2)n1
InChIInChI=1S/C22H18BrFN4O/c23-18-3-4-19(26-13-18)15-29-20-5-1-17(2-6-20)22-21(14-28(27-22)12-9-24)16-7-10-25-11-8-16/h1-8,10-11,13-14H,9,12,15H2
InChIKeySQPLCAZABPNRHV-UHFFFAOYSA-N
XLogP5.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine?
The IUPAC name of 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine (CID 53466524) is 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine.
What is the SMILES notation for 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine?
The canonical SMILES for 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine is FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(Br)cn3)cc2)n1.
What is the InChIKey of 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine?
The InChIKey is SQPLCAZABPNRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O/c23-18-3-4-19(26-13-18)15-29-20-5-1-17(2-6-20)22-21(14-28(27-22)12-9-24)16-7-10-25-11-8-16/h1-8,10-11,13-14H,9,12,15H2.
What are the key properties of 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine?
5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine has a molecular weight of 453.32 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine is sourced from PubChem (CID 53466524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).