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

C20H20ClF3N4O3 — CID 138472093

IUPAC4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
SMILESO=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20ClF3N4O3/c21-18-15(11-25-28(19(18)30)17-3-1-2-10-31-17)26-8-9-27(16(29)12-26)14-6-4-13(5-7-14)20(22,23)24/h4-7,11,17H,1-3,8-10,12H2
InChIKeyGKWHKDDLUOQSDC-UHFFFAOYSA-N
MW456.85 g/mol
LogP3.47
Rot. Bonds3

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

4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 138472093) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
PubChem CID138472093
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Name4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
SMILESO=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20ClF3N4O3/c21-18-15(11-25-28(19(18)30)17-3-1-2-10-31-17)26-8-9-27(16(29)12-26)14-6-4-13(5-7-14)20(22,23)24/h4-7,11,17H,1-3,8-10,12H2
InChIKeyGKWHKDDLUOQSDC-UHFFFAOYSA-N
XLogP3.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one (CID 138472093) is 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one is O=C1CN(c2cnn(C3CCCCO3)c(=O)c2Cl)CCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is GKWHKDDLUOQSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c21-18-15(11-25-28(19(18)30)17-3-1-2-10-31-17)26-8-9-27(16(29)12-26)14-6-4-13(5-7-14)20(22,23)24/h4-7,11,17H,1-3,8-10,12H2.
What are the key properties of 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 456.85 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-2-yl)-5-[3-oxo-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 138472093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).