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

C19H17F3N8O3 — CID 137049611

About 2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-oxazol-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-(trifluoromethyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049611) has the molecular formula C19H17F3N8O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-oxazol-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-(trifluoromethyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 137049611
• Molecular Formula: C19H17F3N8O3
• Molecular Weight: 462.39 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-oxazol-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(C(F)(F)F)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
• InChI: InChI=1S/C19H17F3N8O3/c1-11-12(9-23-30(11)17-25-15(31)13-3-2-4-29(13)26-17)16(32)27-5-7-28(8-6-27)18-24-14(10-33-18)19(20,21)22/h2-4,9-10H,5-8H2,1H3,(H,25,26,31)
• InChIKey: RXOJSQPJCZVVAM-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 117.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.39
LogP ≤ 5	1.49
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-(trifluoromethyl)-1,3-oxazol-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-(trifluoromethyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049611) is 2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-oxazol-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-(trifluoromethyl)-1,3-oxazol-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-(trifluoromethyl)-1,3-oxazol-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(C(F)(F)F)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.

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

The InChIKey is RXOJSQPJCZVVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O3/c1-11-12(9-23-30(11)17-25-15(31)13-3-2-4-29(13)26-17)16(32)27-5-7-28(8-6-27)18-24-14(10-33-18)19(20,21)22/h2-4,9-10H,5-8H2,1H3,(H,25,26,31).

What are the key properties of 2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-oxazol-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-(trifluoromethyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 462.39 g/mol, XLogP of 1.49, 3 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-(trifluoromethyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).