2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline

C25H20FN5O — CID 118375233

IUPAC2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ncc4ccccc4n3)cc2)n1
InChIInChI=1S/C25H20FN5O/c26-11-14-31-16-22(18-9-12-27-13-10-18)25(30-31)19-5-7-21(8-6-19)32-17-24-28-15-20-3-1-2-4-23(20)29-24/h1-10,12-13,15-16H,11,14,17H2
InChIKeyWCFOPDRSFTUUJH-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.10
Rot. Bonds7

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

2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline (PubChem CID 118375233) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline.

Molecular Properties

Compound Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline
PubChem CID118375233
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ncc4ccccc4n3)cc2)n1
InChIInChI=1S/C25H20FN5O/c26-11-14-31-16-22(18-9-12-27-13-10-18)25(30-31)19-5-7-21(8-6-19)32-17-24-28-15-20-3-1-2-4-23(20)29-24/h1-10,12-13,15-16H,11,14,17H2
InChIKeyWCFOPDRSFTUUJH-UHFFFAOYSA-N
XLogP5.10
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline?
The IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline (CID 118375233) is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline.
What is the SMILES notation for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline?
The canonical SMILES for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline is FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ncc4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline?
The InChIKey is WCFOPDRSFTUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c26-11-14-31-16-22(18-9-12-27-13-10-18)25(30-31)19-5-7-21(8-6-19)32-17-24-28-15-20-3-1-2-4-23(20)29-24/h1-10,12-13,15-16H,11,14,17H2.
What are the key properties of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline?
2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline has a molecular weight of 425.47 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinazoline is sourced from PubChem (CID 118375233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).