4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

C17H13F3N6O2 — CID 19916287

About 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 19916287) has the molecular formula C17H13F3N6O2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
• PubChem CID: 19916287
• Molecular Formula: C17H13F3N6O2
• Molecular Weight: 390.33 g/mol
• Exact Mass: 390.11
• IUPAC Name: 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
• SMILES: Cc1nn(C)cc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1
• InChI: InChI=1S/C17H13F3N6O2/c1-7-4-12(17(18,19)20)22-14-13(7)15-21-10(9-6-25(3)23-8(9)2)5-11(16(27)28)26(15)24-14/h4-6H,1-3H3,(H,27,28)
• InChIKey: OUHKWSOIIKKQQW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 98.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.33
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?

The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916287) is 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?

The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1nn(C)cc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1.

What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?

The InChIKey is OUHKWSOIIKKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2/c1-7-4-12(17(18,19)20)22-14-13(7)15-21-10(9-6-25(3)23-8(9)2)5-11(16(27)28)26(15)24-14/h4-6H,1-3H3,(H,27,28).

What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?

4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 390.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19916287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).