4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one

C15H16ClF2N3OS — CID 133311417

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one
SMILESCSCCCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C15H16ClF2N3OS/c1-23-7-3-2-6-19-12-9-20-21(15(22)14(12)16)13-5-4-10(17)8-11(13)18/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyBGQQOPDTNCHOHN-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.72
Rot. Bonds7

About 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one (PubChem CID 133311417) has the molecular formula C15H16ClF2N3OS and a molecular weight of 359.83 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one
PubChem CID133311417
Molecular FormulaC15H16ClF2N3OS
Molecular Weight359.83 g/mol
Exact Mass359.07
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one
SMILESCSCCCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C15H16ClF2N3OS/c1-23-7-3-2-6-19-12-9-20-21(15(22)14(12)16)13-5-4-10(17)8-11(13)18/h4-5,8-9,19H,2-3,6-7H2,1H3
InChIKeyBGQQOPDTNCHOHN-UHFFFAOYSA-N
XLogP3.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one (CID 133311417) is 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one is CSCCCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one?
The InChIKey is BGQQOPDTNCHOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3OS/c1-23-7-3-2-6-19-12-9-20-21(15(22)14(12)16)13-5-4-10(17)8-11(13)18/h4-5,8-9,19H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one has a molecular weight of 359.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-(4-methylsulfanylbutylamino)pyridazin-3-one is sourced from PubChem (CID 133311417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).