4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one

C18H19ClF2N4O3S — CID 133383428

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(C3CCS(=O)(=O)C3)CC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C18H19ClF2N4O3S/c19-17-16(10-22-25(18(17)26)15-2-1-12(20)9-14(15)21)24-6-4-23(5-7-24)13-3-8-29(27,28)11-13/h1-2,9-10,13H,3-8,11H2
InChIKeyQAMSLFKXKMCKTO-UHFFFAOYSA-N
MW444.89 g/mol
LogP1.47
Rot. Bonds3

About 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 133383428) has the molecular formula C18H19ClF2N4O3S and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID133383428
Molecular FormulaC18H19ClF2N4O3S
Molecular Weight444.89 g/mol
Exact Mass444.08
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(C3CCS(=O)(=O)C3)CC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C18H19ClF2N4O3S/c19-17-16(10-22-25(18(17)26)15-2-1-12(20)9-14(15)21)24-6-4-23(5-7-24)13-3-8-29(27,28)11-13/h1-2,9-10,13H,3-8,11H2
InChIKeyQAMSLFKXKMCKTO-UHFFFAOYSA-N
XLogP1.47
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one (CID 133383428) is 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(C3CCS(=O)(=O)C3)CC2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is QAMSLFKXKMCKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O3S/c19-17-16(10-22-25(18(17)26)15-2-1-12(20)9-14(15)21)24-6-4-23(5-7-24)13-3-8-29(27,28)11-13/h1-2,9-10,13H,3-8,11H2.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 444.89 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 133383428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).