4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C20H20F6N8O3 — CID 165392615

IUPAC4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCCCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N8O3/c21-19(22,23)12-9-27-17(28-10-12)32-4-6-33(7-5-32)18(36)37-8-2-1-3-34-13-11-29-30-16(35)14(13)15(31-34)20(24,25)26/h9-11H,1-8H2,(H,30,35)
InChIKeyZJLGPCPEEJFZNT-UHFFFAOYSA-N
MW534.42 g/mol
LogP2.69
Rot. Bonds6

About 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 165392615) has the molecular formula C20H20F6N8O3 and a molecular weight of 534.42 g/mol. Its IUPAC name is 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID165392615
Molecular FormulaC20H20F6N8O3
Molecular Weight534.42 g/mol
Exact Mass534.16
IUPAC Name4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCCCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F6N8O3/c21-19(22,23)12-9-27-17(28-10-12)32-4-6-33(7-5-32)18(36)37-8-2-1-3-34-13-11-29-30-16(35)14(13)15(31-34)20(24,25)26/h9-11H,1-8H2,(H,30,35)
InChIKeyZJLGPCPEEJFZNT-UHFFFAOYSA-N
XLogP2.69
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 52.69
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 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 165392615) is 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is O=C(OCCCCn1nc(C(F)(F)F)c2c(=O)[nH]ncc21)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZJLGPCPEEJFZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N8O3/c21-19(22,23)12-9-27-17(28-10-12)32-4-6-33(7-5-32)18(36)37-8-2-1-3-34-13-11-29-30-16(35)14(13)15(31-34)20(24,25)26/h9-11H,1-8H2,(H,30,35).
What are the key properties of 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 534.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165392615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).