3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole

C22H23F3N4O — CID 58559103

IUPAC3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
SMILESC=CCc1ccc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-5-6-13-7-8-14(11-16(13)22(23,24)25)19-26-20(30-28-19)18-15-9-10-21(2,3)12-17(15)29(4)27-18/h5,7-8,11H,1,6,9-10,12H2,2-4H3
InChIKeyRNFSRGMAIMZTAT-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.40
Rot. Bonds4

About 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole

3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole (PubChem CID 58559103) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
PubChem CID58559103
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
SMILESC=CCc1ccc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-5-6-13-7-8-14(11-16(13)22(23,24)25)19-26-20(30-28-19)18-15-9-10-21(2,3)12-17(15)29(4)27-18/h5,7-8,11H,1,6,9-10,12H2,2-4H3
InChIKeyRNFSRGMAIMZTAT-UHFFFAOYSA-N
XLogP5.40
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole (CID 58559103) is 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole is C=CCc1ccc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is RNFSRGMAIMZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-5-6-13-7-8-14(11-16(13)22(23,24)25)19-26-20(30-28-19)18-15-9-10-21(2,3)12-17(15)29(4)27-18/h5,7-8,11H,1,6,9-10,12H2,2-4H3.
What are the key properties of 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?
3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 416.45 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-prop-2-enyl-3-(trifluoromethyl)phenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 58559103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).