4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one

C14H14ClF2N3OS — CID 133311879

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
SMILESCSCC(C)Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C14H14ClF2N3OS/c1-8(7-22-2)19-11-6-18-20(14(21)13(11)15)12-4-3-9(16)5-10(12)17/h3-6,8,19H,7H2,1-2H3
InChIKeyLPXZAAUDYZEGGL-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.33
Rot. Bonds5

About 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one (PubChem CID 133311879) has the molecular formula C14H14ClF2N3OS and a molecular weight of 345.80 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
PubChem CID133311879
Molecular FormulaC14H14ClF2N3OS
Molecular Weight345.80 g/mol
Exact Mass345.05
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
SMILESCSCC(C)Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C14H14ClF2N3OS/c1-8(7-22-2)19-11-6-18-20(14(21)13(11)15)12-4-3-9(16)5-10(12)17/h3-6,8,19H,7H2,1-2H3
InChIKeyLPXZAAUDYZEGGL-UHFFFAOYSA-N
XLogP3.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one (CID 133311879) is 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one is CSCC(C)Nc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one?
The InChIKey is LPXZAAUDYZEGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3OS/c1-8(7-22-2)19-11-6-18-20(14(21)13(11)15)12-4-3-9(16)5-10(12)17/h3-6,8,19H,7H2,1-2H3.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one has a molecular weight of 345.80 g/mol, XLogP of 3.33, 5 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-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 133311879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).