[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid

C22H23FN2O4S — CID 174386843

IUPAC[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
SMILESCCCCCOc1c(-c2ccc(CS(=O)O)cc2)cnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H23FN2O4S/c1-2-3-4-13-29-21-20(17-7-5-16(6-8-17)15-30(27)28)14-24-25(22(21)26)19-11-9-18(23)10-12-19/h5-12,14H,2-4,13,15H2,1H3,(H,27,28)
InChIKeyGDNBECQMDWHUIS-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.33
Rot. Bonds9

About [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid

[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174386843) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174386843
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
SMILESCCCCCOc1c(-c2ccc(CS(=O)O)cc2)cnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H23FN2O4S/c1-2-3-4-13-29-21-20(17-7-5-16(6-8-17)15-30(27)28)14-24-25(22(21)26)19-11-9-18(23)10-12-19/h5-12,14H,2-4,13,15H2,1H3,(H,27,28)
InChIKeyGDNBECQMDWHUIS-UHFFFAOYSA-N
XLogP4.33
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378598
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide
CID 174375448
[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174376323
2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 54014855
[4-[1-(3-chlorophenyl)-6-oxo-5-phenylmethoxypyridazin-4-yl]phenyl]methanesulfinate
CID 174412004
[4-[5-benzyl-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386320
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
CID 174386585
2,4-bis(4-fluorophenyl)-5-(4-methylselanylphenyl)pyridazin-3-one
CID 10138955
(4-pentylphenyl)methanesulfinic acid
CID 174364743
4-[1-(3,4-difluorophenyl)-6-oxo-5-(2-propan-2-yloxyethoxy)pyridazin-4-yl]benzenesulfonamide
CID 54550990
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid (CID 174386843) is [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid is CCCCCOc1c(-c2ccc(CS(=O)O)cc2)cnn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is GDNBECQMDWHUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-2-3-4-13-29-21-20(17-7-5-16(6-8-17)15-30(27)28)14-24-25(22(21)26)19-11-9-18(23)10-12-19/h5-12,14H,2-4,13,15H2,1H3,(H,27,28).
What are the key properties of [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 430.50 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174386843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).