[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid

C23H23FN2O3S — CID 174378598

IUPAC[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(C2CCCCC2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3S/c24-19-10-12-20(13-11-19)26-23(27)22(18-4-2-1-3-5-18)21(14-25-26)17-8-6-16(7-9-17)15-30(28)29/h6-14,18H,1-5,15H2,(H,28,29)
InChIKeyHFWUJYNTIPHHLN-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.81
Rot. Bonds5

About [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid

[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174378598) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174378598
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(C2CCCCC2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3S/c24-19-10-12-20(13-11-19)26-23(27)22(18-4-2-1-3-5-18)21(14-25-26)17-8-6-16(7-9-17)15-30(28)29/h6-14,18H,1-5,15H2,(H,28,29)
InChIKeyHFWUJYNTIPHHLN-UHFFFAOYSA-N
XLogP4.81
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174435224
[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386843
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
[4-[1-cyclopentyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174435211
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
CID 174386585
[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid
CID 174375154
[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386320
2,4-bis(4-fluorophenyl)-5-(4-methylselanylphenyl)pyridazin-3-one
CID 10138955
[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174387955
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70335054

Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid (CID 174378598) is [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is O=c1c(C2CCCCC2)c(-c2ccc(CS(=O)O)cc2)cnn1-c1ccc(F)cc1.
What is the InChIKey of [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is HFWUJYNTIPHHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c24-19-10-12-20(13-11-19)26-23(27)22(18-4-2-1-3-5-18)21(14-25-26)17-8-6-16(7-9-17)15-30(28)29/h6-14,18H,1-5,15H2,(H,28,29).
What are the key properties of [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 426.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174378598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).