11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H24F3N5O2S — CID 17038876

About 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 17038876) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 17038876
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cs2)n1
• InChI: InChI=1S/C23H24F3N5O2S/c1-22(2,3)17-8-18(23(24,25)26)31(28-17)21-27-15(12-34-21)20(33)29-9-13-7-14(11-29)16-5-4-6-19(32)30(16)10-13/h4-6,8,12-14H,7,9-11H2,1-3H3
• InChIKey: XMTJYCHOSOKXIF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 17038876) is 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cs2)n1.

What is the InChIKey of 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is XMTJYCHOSOKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-22(2,3)17-8-18(23(24,25)26)31(28-17)21-27-15(12-34-21)20(33)29-9-13-7-14(11-29)16-5-4-6-19(32)30(16)10-13/h4-6,8,12-14H,7,9-11H2,1-3H3.

What are the key properties of 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 491.54 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 17038876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).