5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid

C18H15F3N6O2 — CID 135137192

IUPAC5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)n(-c2nc3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3n2)c1C
InChIInChI=1S/C18H15F3N6O2/c1-9-7-10(2)25(11(9)3)17-23-13-5-4-6-14(26(13)24-17)27-15(18(19,20)21)12(8-22-27)16(28)29/h4-8H,1-3H3,(H,28,29)
InChIKeyZLVLWRGGFDJEQL-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.35
Rot. Bonds3

About 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid

5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 135137192) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid
PubChem CID135137192
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)n(-c2nc3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3n2)c1C
InChIInChI=1S/C18H15F3N6O2/c1-9-7-10(2)25(11(9)3)17-23-13-5-4-6-14(26(13)24-17)27-15(18(19,20)21)12(8-22-27)16(28)29/h4-8H,1-3H3,(H,28,29)
InChIKeyZLVLWRGGFDJEQL-UHFFFAOYSA-N
XLogP3.35
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid (CID 135137192) is 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid is Cc1cc(C)n(-c2nc3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3n2)c1C.
What is the InChIKey of 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is ZLVLWRGGFDJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-9-7-10(2)25(11(9)3)17-23-13-5-4-6-14(26(13)24-17)27-15(18(19,20)21)12(8-22-27)16(28)29/h4-8H,1-3H3,(H,28,29).
What are the key properties of 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid?
5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 404.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-[2-(2,3,5-trimethylpyrrol-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135137192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).