4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C23H23F3N2O5S — CID 54378316

IUPAC4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCC(C)[C@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H23F3N2O5S/c1-14(2)20(29)13-33-21-19(15-7-9-18(10-8-15)34(3,31)32)12-27-28(22(21)30)17-6-4-5-16(11-17)23(24,25)26/h4-12,14,20,29H,13H2,1-3H3/t20-/m1/s1
InChIKeyUYDGTAHCVUXURI-HXUWFJFHSA-N
MW496.51 g/mol
LogP3.72
Rot. Bonds7

About 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 54378316) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID54378316
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCC(C)[C@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H23F3N2O5S/c1-14(2)20(29)13-33-21-19(15-7-9-18(10-8-15)34(3,31)32)12-27-28(22(21)30)17-6-4-5-16(11-17)23(24,25)26/h4-12,14,20,29H,13H2,1-3H3/t20-/m1/s1
InChIKeyUYDGTAHCVUXURI-HXUWFJFHSA-N
XLogP3.72
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 54130742
2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 68949279
2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 20697287
2-(3,4-difluorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 20697288
2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 54014855
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
CID 42945222
4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10181352
4-(4-fluorophenyl)-2-(3-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 10296606
4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide
CID 174375448
3-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine
CID 122193258
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide
CID 54550990

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 54378316) is 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is CC(C)[C@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is UYDGTAHCVUXURI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c1-14(2)20(29)13-33-21-19(15-7-9-18(10-8-15)34(3,31)32)12-27-28(22(21)30)17-6-4-5-16(11-17)23(24,25)26/h4-12,14,20,29H,13H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 496.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 54378316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).