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

C18H15F3N6O2 — CID 29096584

IUPAC13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1
InChIInChI=1S/C18H15F3N6O2/c1-7-5-12(18(19,20)21)23-15-13(7)16-22-10(6-11(17(28)29)27(16)25-15)14-8(2)24-26(4)9(14)3/h5-6H,1-4H3,(H,28,29)
InChIKeyQJXKCODKKGDNRR-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.32
Rot. Bonds2

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

13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 29096584) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID29096584
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1
InChIInChI=1S/C18H15F3N6O2/c1-7-5-12(18(19,20)21)23-15-13(7)16-22-10(6-11(17(28)29)27(16)25-15)14-8(2)24-26(4)9(14)3/h5-6H,1-4H3,(H,28,29)
InChIKeyQJXKCODKKGDNRR-UHFFFAOYSA-N
XLogP3.32
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 29096584) is 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1nn(C)c(C)c1-c1cc(C(=O)O)n2nc3nc(C(F)(F)F)cc(C)c3c2n1.
What is the InChIKey of 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is QJXKCODKKGDNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-7-5-12(18(19,20)21)23-15-13(7)16-22-10(6-11(17(28)29)27(16)25-15)14-8(2)24-26(4)9(14)3/h5-6H,1-4H3,(H,28,29).
What are the key properties of 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 404.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-(trifluoromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)-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 29096584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).