3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole

C18H9ClF4N4O — CID 123341108

IUPAC3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESFc1cccc(Cl)c1-c1cc(-c2cnn(-c3cccnc3)c2C(F)(F)F)on1
InChIInChI=1S/C18H9ClF4N4O/c19-12-4-1-5-13(20)16(12)14-7-15(28-26-14)11-9-25-27(17(11)18(21,22)23)10-3-2-6-24-8-10/h1-9H
InChIKeyFEIXZEVUSGWPTJ-UHFFFAOYSA-N
MW408.74 g/mol
LogP5.40
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole

3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (PubChem CID 123341108) has the molecular formula C18H9ClF4N4O and a molecular weight of 408.74 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
PubChem CID123341108
Molecular FormulaC18H9ClF4N4O
Molecular Weight408.74 g/mol
Exact Mass408.04
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESFc1cccc(Cl)c1-c1cc(-c2cnn(-c3cccnc3)c2C(F)(F)F)on1
InChIInChI=1S/C18H9ClF4N4O/c19-12-4-1-5-13(20)16(12)14-7-15(28-26-14)11-9-25-27(17(11)18(21,22)23)10-3-2-6-24-8-10/h1-9H
InChIKeyFEIXZEVUSGWPTJ-UHFFFAOYSA-N
XLogP5.40
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (CID 123341108) is 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is Fc1cccc(Cl)c1-c1cc(-c2cnn(-c3cccnc3)c2C(F)(F)F)on1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The InChIKey is FEIXZEVUSGWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF4N4O/c19-12-4-1-5-13(20)16(12)14-7-15(28-26-14)11-9-25-27(17(11)18(21,22)23)10-3-2-6-24-8-10/h1-9H.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole has a molecular weight of 408.74 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 123341108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).