5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole

C21H19F3N2 — CID 72697529

IUPAC5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1nccc1-c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C21H19F3N2/c22-21(23,24)14-26-20(11-12-25-26)19-13-17-6-5-15-1-3-16(4-2-15)7-9-18(19)10-8-17/h1-4,8,10-13H,5-7,9,14H2
InChIKeyDXJKDYPBZXAPNN-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.00
Rot. Bonds2

About 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole

5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 72697529) has the molecular formula C21H19F3N2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID72697529
Molecular FormulaC21H19F3N2
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESFC(F)(F)Cn1nccc1-c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C21H19F3N2/c22-21(23,24)14-26-20(11-12-25-26)19-13-17-6-5-15-1-3-16(4-2-15)7-9-18(19)10-8-17/h1-4,8,10-13H,5-7,9,14H2
InChIKeyDXJKDYPBZXAPNN-UHFFFAOYSA-N
XLogP5.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 72697529) is 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole is FC(F)(F)Cn1nccc1-c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is DXJKDYPBZXAPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2/c22-21(23,24)14-26-20(11-12-25-26)19-13-17-6-5-15-1-3-16(4-2-15)7-9-18(19)10-8-17/h1-4,8,10-13H,5-7,9,14H2.
What are the key properties of 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 356.39 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 72697529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).