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

C24H19FN4O2 — CID 118375232

IUPAC2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4o3)cc2)n1
InChIInChI=1S/C24H19FN4O2/c25-11-14-29-15-20(17-9-12-26-13-10-17)24(28-29)18-5-7-19(8-6-18)30-16-23-27-21-3-1-2-4-22(21)31-23/h1-10,12-13,15H,11,14,16H2
InChIKeyRWIMDNDGIIXAQK-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.30
Rot. Bonds7

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

2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole (PubChem CID 118375232) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole
PubChem CID118375232
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4o3)cc2)n1
InChIInChI=1S/C24H19FN4O2/c25-11-14-29-15-20(17-9-12-26-13-10-17)24(28-29)18-5-7-19(8-6-18)30-16-23-27-21-3-1-2-4-22(21)31-23/h1-10,12-13,15H,11,14,16H2
InChIKeyRWIMDNDGIIXAQK-UHFFFAOYSA-N
XLogP5.30
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.30
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]-1,3-benzoxazole?
The IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole (CID 118375232) is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole is FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4o3)cc2)n1.
What is the InChIKey of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole?
The InChIKey is RWIMDNDGIIXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c25-11-14-29-15-20(17-9-12-26-13-10-17)24(28-29)18-5-7-19(8-6-18)30-16-23-27-21-3-1-2-4-22(21)31-23/h1-10,12-13,15H,11,14,16H2.
What are the key properties of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole?
2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-1,3-benzoxazole has a molecular weight of 414.44 g/mol, XLogP of 5.30, 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]-1,3-benzoxazole is sourced from PubChem (CID 118375232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).