4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one

C20H16Cl2F3N5O — CID 1211583

IUPAC4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1cccc(Cl)n1
InChIInChI=1S/C20H16Cl2F3N5O/c21-16-5-2-6-17(27-16)30-19(31)18(22)15(12-26-30)29-9-7-28(8-10-29)14-4-1-3-13(11-14)20(23,24)25/h1-6,11-12H,7-10H2
InChIKeyXEWFQYBQKDHXMD-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.28
Rot. Bonds3

About 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one

4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 1211583) has the molecular formula C20H16Cl2F3N5O and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
PubChem CID1211583
Molecular FormulaC20H16Cl2F3N5O
Molecular Weight470.28 g/mol
Exact Mass469.07
IUPAC Name4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1cccc(Cl)n1
InChIInChI=1S/C20H16Cl2F3N5O/c21-16-5-2-6-17(27-16)30-19(31)18(22)15(12-26-30)29-9-7-28(8-10-29)14-4-1-3-13(11-14)20(23,24)25/h1-6,11-12H,7-10H2
InChIKeyXEWFQYBQKDHXMD-UHFFFAOYSA-N
XLogP4.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one (CID 1211583) is 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1cccc(Cl)n1.
What is the InChIKey of 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is XEWFQYBQKDHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O/c21-16-5-2-6-17(27-16)30-19(31)18(22)15(12-26-30)29-9-7-28(8-10-29)14-4-1-3-13(11-14)20(23,24)25/h1-6,11-12H,7-10H2.
What are the key properties of 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 470.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-chloro-2-pyridinyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 1211583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).