3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

C21H26F3N7O — CID 95849268

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c1C
InChIInChI=1S/C21H26F3N7O/c1-4-30-14(3)16(13(2)27-30)5-6-18(32)29-11-8-15(9-12-29)17-7-10-25-20-26-19(21(22,23)24)28-31(17)20/h7,10,15H,4-6,8-9,11-12H2,1-3H3
InChIKeyHGVLMWIUTSTGSE-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.32
Rot. Bonds5

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (PubChem CID 95849268) has the molecular formula C21H26F3N7O and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
PubChem CID95849268
Molecular FormulaC21H26F3N7O
Molecular Weight449.48 g/mol
Exact Mass449.22
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c1C
InChIInChI=1S/C21H26F3N7O/c1-4-30-14(3)16(13(2)27-30)5-6-18(32)29-11-8-15(9-12-29)17-7-10-25-20-26-19(21(22,23)24)28-31(17)20/h7,10,15H,4-6,8-9,11-12H2,1-3H3
InChIKeyHGVLMWIUTSTGSE-UHFFFAOYSA-N
XLogP3.32
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (CID 95849268) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is CCn1nc(C)c(CCC(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
The InChIKey is HGVLMWIUTSTGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O/c1-4-30-14(3)16(13(2)27-30)5-6-18(32)29-11-8-15(9-12-29)17-7-10-25-20-26-19(21(22,23)24)28-31(17)20/h7,10,15H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one has a molecular weight of 449.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95849268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).