2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone

C18H24N8O — CID 91783075

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CCN(c3ccnc4nncn34)CC2)c1C
InChIInChI=1S/C18H24N8O/c1-4-15-13(2)22-26(14(15)3)11-17(27)24-9-7-23(8-10-24)16-5-6-19-18-21-20-12-25(16)18/h5-6,12H,4,7-11H2,1-3H3
InChIKeyPVGUMLBAWZPNHO-UHFFFAOYSA-N
MW368.45 g/mol
LogP0.85
Rot. Bonds4

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone (PubChem CID 91783075) has the molecular formula C18H24N8O and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone
PubChem CID91783075
Molecular FormulaC18H24N8O
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CCN(c3ccnc4nncn34)CC2)c1C
InChIInChI=1S/C18H24N8O/c1-4-15-13(2)22-26(14(15)3)11-17(27)24-9-7-23(8-10-24)16-5-6-19-18-21-20-12-25(16)18/h5-6,12H,4,7-11H2,1-3H3
InChIKeyPVGUMLBAWZPNHO-UHFFFAOYSA-N
XLogP0.85
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone (CID 91783075) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone is CCc1c(C)nn(CC(=O)N2CCN(c3ccnc4nncn34)CC2)c1C.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone?
The InChIKey is PVGUMLBAWZPNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O/c1-4-15-13(2)22-26(14(15)3)11-17(27)24-9-7-23(8-10-24)16-5-6-19-18-21-20-12-25(16)18/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone has a molecular weight of 368.45 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 91783075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).