3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole

C18H8Cl2F4N4O — CID 123716991

IUPAC3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESFc1cccc(-n2ncc(-c3cc(-c4c(Cl)cncc4Cl)no3)c2C(F)(F)F)c1
InChIInChI=1S/C18H8Cl2F4N4O/c19-12-7-25-8-13(20)16(12)14-5-15(29-27-14)11-6-26-28(17(11)18(22,23)24)10-3-1-2-9(21)4-10/h1-8H
InChIKeyCBODIDLZKRXEEU-UHFFFAOYSA-N
MW443.19 g/mol
LogP6.05
Rot. Bonds3

About 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole

3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (PubChem CID 123716991) has the molecular formula C18H8Cl2F4N4O and a molecular weight of 443.19 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
PubChem CID123716991
Molecular FormulaC18H8Cl2F4N4O
Molecular Weight443.19 g/mol
Exact Mass442.00
IUPAC Name3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESFc1cccc(-n2ncc(-c3cc(-c4c(Cl)cncc4Cl)no3)c2C(F)(F)F)c1
InChIInChI=1S/C18H8Cl2F4N4O/c19-12-7-25-8-13(20)16(12)14-5-15(29-27-14)11-6-26-28(17(11)18(22,23)24)10-3-1-2-9(21)4-10/h1-8H
InChIKeyCBODIDLZKRXEEU-UHFFFAOYSA-N
XLogP6.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.19
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (CID 123716991) is 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is Fc1cccc(-n2ncc(-c3cc(-c4c(Cl)cncc4Cl)no3)c2C(F)(F)F)c1.
What is the InChIKey of 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The InChIKey is CBODIDLZKRXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F4N4O/c19-12-7-25-8-13(20)16(12)14-5-15(29-27-14)11-6-26-28(17(11)18(22,23)24)10-3-1-2-9(21)4-10/h1-8H.
What are the key properties of 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole has a molecular weight of 443.19 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyridinyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 123716991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).