3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole

C18H9ClF3N5O3 — CID 2808401

IUPAC3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-n2ncc(-c3nc(-c4ccc(Cl)cc4)no3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H9ClF3N5O3/c19-11-3-1-10(2-4-11)16-24-17(30-25-16)14-9-23-26(15(14)18(20,21)22)12-5-7-13(8-6-12)27(28)29/h1-9H
InChIKeyVXEVGXCWAJVOGY-UHFFFAOYSA-N
MW435.75 g/mol
LogP5.17
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 2808401) has the molecular formula C18H9ClF3N5O3 and a molecular weight of 435.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID2808401
Molecular FormulaC18H9ClF3N5O3
Molecular Weight435.75 g/mol
Exact Mass435.03
IUPAC Name3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-n2ncc(-c3nc(-c4ccc(Cl)cc4)no3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H9ClF3N5O3/c19-11-3-1-10(2-4-11)16-24-17(30-25-16)14-9-23-26(15(14)18(20,21)22)12-5-7-13(8-6-12)27(28)29/h1-9H
InChIKeyVXEVGXCWAJVOGY-UHFFFAOYSA-N
XLogP5.17
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.75
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole (CID 2808401) is 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-n2ncc(-c3nc(-c4ccc(Cl)cc4)no3)c2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is VXEVGXCWAJVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N5O3/c19-11-3-1-10(2-4-11)16-24-17(30-25-16)14-9-23-26(15(14)18(20,21)22)12-5-7-13(8-6-12)27(28)29/h1-9H.
What are the key properties of 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 435.75 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 2808401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).