2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H21F3N8O2S — CID 137049614

About 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049614) has the molecular formula C25H21F3N8O2S and a molecular weight of 554.56 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 137049614
• Molecular Formula: C25H21F3N8O2S
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1c(C(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
• InChI: InChI=1S/C25H21F3N8O2S/c1-15-18(13-29-36(15)23-31-21(37)20-3-2-8-35(20)32-23)22(38)33-9-11-34(12-10-33)24-30-19(14-39-24)16-4-6-17(7-5-16)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,31,32,37)
• InChIKey: GYHSWQVXWLVIKJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049614) is 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.

What is the InChIKey of 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is GYHSWQVXWLVIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O2S/c1-15-18(13-29-36(15)23-31-21(37)20-3-2-8-35(20)32-23)22(38)33-9-11-34(12-10-33)24-30-19(14-39-24)16-4-6-17(7-5-16)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,31,32,37).

What are the key properties of 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 554.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).