ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C21H18F6N6O2 — CID 154690914

About ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 154690914) has the molecular formula C21H18F6N6O2 and a molecular weight of 500.40 g/mol. Its IUPAC name is ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 154690914
• Molecular Formula: C21H18F6N6O2
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.14
• IUPAC Name: ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccn3ncc(-c4c(C)nn(CC(F)(F)F)c4C)c3c2)nc1C(F)(F)F
• InChI: InChI=1S/C21H18F6N6O2/c1-4-35-19(34)15-9-32(30-18(15)21(25,26)27)13-5-6-31-16(7-13)14(8-28-31)17-11(2)29-33(12(17)3)10-20(22,23)24/h5-9H,4,10H2,1-3H3
• InChIKey: YZCDICHDKXKGNC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 154690914) is ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccn3ncc(-c4c(C)nn(CC(F)(F)F)c4C)c3c2)nc1C(F)(F)F.

What is the InChIKey of ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate?

The InChIKey is YZCDICHDKXKGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O2/c1-4-35-19(34)15-9-32(30-18(15)21(25,26)27)13-5-6-31-16(7-13)14(8-28-31)17-11(2)29-33(12(17)3)10-20(22,23)24/h5-9H,4,10H2,1-3H3.

What are the key properties of ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate?

ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 500.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 154690914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).