2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

C21H20F2N2O5S — CID 54014855

IUPAC2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESC[C@H](O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H20F2N2O5S/c1-13(26)9-10-30-20-17(14-3-6-16(7-4-14)31(2,28)29)12-24-25(21(20)27)15-5-8-18(22)19(23)11-15/h3-8,11-13,26H,9-10H2,1-2H3/t13-/m0/s1
InChIKeyKUXMQWIFDWDMJV-ZDUSSCGKSA-N
MW450.46 g/mol
LogP2.73
Rot. Bonds7

About 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 54014855) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID54014855
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESC[C@H](O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C21H20F2N2O5S/c1-13(26)9-10-30-20-17(14-3-6-16(7-4-14)31(2,28)29)12-24-25(21(20)27)15-5-8-18(22)19(23)11-15/h3-8,11-13,26H,9-10H2,1-2H3/t13-/m0/s1
InChIKeyKUXMQWIFDWDMJV-ZDUSSCGKSA-N
XLogP2.73
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 54014855) is 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is C[C@H](O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is KUXMQWIFDWDMJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-13(26)9-10-30-20-17(14-3-6-16(7-4-14)31(2,28)29)12-24-25(21(20)27)15-5-8-18(22)19(23)11-15/h3-8,11-13,26H,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 450.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 54014855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).