4-(2-ethylpyrazol-3-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 19916103

IUPAC4-(2-ethylpyrazol-3-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
SMILESCCn1nccc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1
InChIInChI=1S/C17H13F3N6O2/c1-3-25-10(4-5-21-25)9-7-11(16(27)28)26-15(22-9)13-8(2)6-12(17(18,19)20)23-14(13)24-26/h4-7H,3H2,1-2H3,(H,27,28)
InChIKeyHVSKZQGWUVOYMG-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.19
Rot. Bonds3

About 4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 19916103) has the molecular formula C17H13F3N6O2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-(2-ethylpyrazol-3-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 Name4-(2-ethylpyrazol-3-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 CID19916103
Molecular FormulaC17H13F3N6O2
Molecular Weight390.33 g/mol
Exact Mass390.11
IUPAC Name4-(2-ethylpyrazol-3-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
SMILESCCn1nccc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1
InChIInChI=1S/C17H13F3N6O2/c1-3-25-10(4-5-21-25)9-7-11(16(27)28)26-15(22-9)13-8(2)6-12(17(18,19)20)23-14(13)24-26/h4-7H,3H2,1-2H3,(H,27,28)
InChIKeyHVSKZQGWUVOYMG-UHFFFAOYSA-N
XLogP3.19
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-ethylpyrazol-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 19916103) is 4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 CCn1nccc1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1.
What is the InChIKey of 4-(2-ethylpyrazol-3-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 HVSKZQGWUVOYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2/c1-3-25-10(4-5-21-25)9-7-11(16(27)28)26-15(22-9)13-8(2)6-12(17(18,19)20)23-14(13)24-26/h4-7H,3H2,1-2H3,(H,27,28).
What are the key properties of 4-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-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 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrazol-3-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 19916103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).