1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H20F6N8O3 — CID 165393197

IUPAC1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]cnc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N8O3/c21-19(22,23)12-9-27-18(28-10-12)33-4-2-32(3-5-33)13(35)1-7-37-8-6-34-16-14(17(36)30-11-29-16)15(31-34)20(24,25)26/h9-11H,1-8H2,(H,29,30,36)
InChIKeyIZZGWDRPUGCAQU-UHFFFAOYSA-N
MW534.42 g/mol
LogP1.70
Rot. Bonds7

About 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 165393197) has the molecular formula C20H20F6N8O3 and a molecular weight of 534.42 g/mol. Its IUPAC name is 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID165393197
Molecular FormulaC20H20F6N8O3
Molecular Weight534.42 g/mol
Exact Mass534.16
IUPAC Name1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]cnc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N8O3/c21-19(22,23)12-9-27-18(28-10-12)33-4-2-32(3-5-33)13(35)1-7-37-8-6-34-16-14(17(36)30-11-29-16)15(31-34)20(24,25)26/h9-11H,1-8H2,(H,29,30,36)
InChIKeyIZZGWDRPUGCAQU-UHFFFAOYSA-N
XLogP1.70
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 165393197) is 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CCOCCn1nc(C(F)(F)F)c2c(=O)[nH]cnc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IZZGWDRPUGCAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N8O3/c21-19(22,23)12-9-27-18(28-10-12)33-4-2-32(3-5-33)13(35)1-7-37-8-6-34-16-14(17(36)30-11-29-16)15(31-34)20(24,25)26/h9-11H,1-8H2,(H,29,30,36).
What are the key properties of 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 534.42 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 165393197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).