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

C13H18Cl2N4O3S — CID 22829830

IUPAC4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H18Cl2N4O3S/c14-11-7-16-19(13(20)12(11)15)9-17-2-4-18(5-3-17)10-1-6-23(21,22)8-10/h7,10H,1-6,8-9H2
InChIKeyUFPCDMOFWYCHSO-UHFFFAOYSA-N
MW381.29 g/mol
LogP0.31
Rot. Bonds3

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

4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one (PubChem CID 22829830) has the molecular formula C13H18Cl2N4O3S and a molecular weight of 381.29 g/mol. Its IUPAC name is 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one
PubChem CID22829830
Molecular FormulaC13H18Cl2N4O3S
Molecular Weight381.29 g/mol
Exact Mass380.05
IUPAC Name4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H18Cl2N4O3S/c14-11-7-16-19(13(20)12(11)15)9-17-2-4-18(5-3-17)10-1-6-23(21,22)8-10/h7,10H,1-6,8-9H2
InChIKeyUFPCDMOFWYCHSO-UHFFFAOYSA-N
XLogP0.31
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one (CID 22829830) is 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one?
The InChIKey is UFPCDMOFWYCHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O3S/c14-11-7-16-19(13(20)12(11)15)9-17-2-4-18(5-3-17)10-1-6-23(21,22)8-10/h7,10H,1-6,8-9H2.
What are the key properties of 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one?
4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one has a molecular weight of 381.29 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 22829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).