4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate

C20H15N4O5S2- — CID 174625036

IUPAC4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate
SMILESCS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccc(S(=O)[O-])cc3)n2)c1
InChIInChI=1S/C20H16N4O5S2/c1-31(28,29)17-4-2-3-15(13-17)23-12-10-19(25)20(22-23)18-9-11-21-24(18)14-5-7-16(8-6-14)30(26)27/h2-13H,1H3,(H,26,27)/p-1
InChIKeyWLVVSISGVHTARO-UHFFFAOYSA-M
MW455.50 g/mol
LogP1.73
Rot. Bonds5

About 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate

4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate (PubChem CID 174625036) has the molecular formula C20H15N4O5S2- and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate
PubChem CID174625036
Molecular FormulaC20H15N4O5S2-
Molecular Weight455.50 g/mol
Exact Mass455.05
IUPAC Name4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate
SMILESCS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccc(S(=O)[O-])cc3)n2)c1
InChIInChI=1S/C20H16N4O5S2/c1-31(28,29)17-4-2-3-15(13-17)23-12-10-19(25)20(22-23)18-9-11-21-24(18)14-5-7-16(8-6-14)30(26)27/h2-13H,1H3,(H,26,27)/p-1
InChIKeyWLVVSISGVHTARO-UHFFFAOYSA-M
XLogP1.73
TPSA126.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate?
The IUPAC name of 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate (CID 174625036) is 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate.
What is the SMILES notation for 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate?
The canonical SMILES for 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate is CS(=O)(=O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccc(S(=O)[O-])cc3)n2)c1.
What is the InChIKey of 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate?
The InChIKey is WLVVSISGVHTARO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N4O5S2/c1-31(28,29)17-4-2-3-15(13-17)23-12-10-19(25)20(22-23)18-9-11-21-24(18)14-5-7-16(8-6-14)30(26)27/h2-13H,1H3,(H,26,27)/p-1.
What are the key properties of 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate?
4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate has a molecular weight of 455.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzenesulfinate is sourced from PubChem (CID 174625036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).