3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile

C18H17F3N6 — CID 20650686

IUPAC3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1c(/N=N/c2nn(C(F)(F)F)cc2C#N)cc2c3c1CCCN3CCC2
InChIInChI=1S/C18H17F3N6/c1-11-14-5-3-7-26-6-2-4-12(16(14)26)8-15(11)23-24-17-13(9-22)10-27(25-17)18(19,20)21/h8,10H,2-7H2,1H3/b24-23+
InChIKeyROVSYBYFHMFYDI-WCWDXBQESA-N
MW374.37 g/mol
LogP4.65
Rot. Bonds2

About 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile

3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 20650686) has the molecular formula C18H17F3N6 and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID20650686
Molecular FormulaC18H17F3N6
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC Name3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1c(/N=N/c2nn(C(F)(F)F)cc2C#N)cc2c3c1CCCN3CCC2
InChIInChI=1S/C18H17F3N6/c1-11-14-5-3-7-26-6-2-4-12(16(14)26)8-15(11)23-24-17-13(9-22)10-27(25-17)18(19,20)21/h8,10H,2-7H2,1H3/b24-23+
InChIKeyROVSYBYFHMFYDI-WCWDXBQESA-N
XLogP4.65
TPSA69.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile (CID 20650686) is 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile is Cc1c(/N=N/c2nn(C(F)(F)F)cc2C#N)cc2c3c1CCCN3CCC2.
What is the InChIKey of 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is ROVSYBYFHMFYDI-WCWDXBQESA-N. The full InChI is InChI=1S/C18H17F3N6/c1-11-14-5-3-7-26-6-2-4-12(16(14)26)8-15(11)23-24-17-13(9-22)10-27(25-17)18(19,20)21/h8,10H,2-7H2,1H3/b24-23+.
What are the key properties of 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile?
3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 374.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]-1-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 20650686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).