1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid

C21H17N3O5S — CID 118500656

IUPAC1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESC=C/C(=C\C=C/C)S(=O)(=O)c1cccc(-n2nc(C(=O)O)c(=O)c3cccnc32)c1
InChIInChI=1S/C21H17N3O5S/c1-3-5-9-15(4-2)30(28,29)16-10-6-8-14(13-16)24-20-17(11-7-12-22-20)19(25)18(23-24)21(26)27/h3-13H,2H2,1H3,(H,26,27)/b5-3-,15-9+
InChIKeyGINDEWGMXRCQAU-WURXWAMFSA-N
MW423.45 g/mol
LogP2.90
Rot. Bonds6

About 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid

1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid (PubChem CID 118500656) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
PubChem CID118500656
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESC=C/C(=C\C=C/C)S(=O)(=O)c1cccc(-n2nc(C(=O)O)c(=O)c3cccnc32)c1
InChIInChI=1S/C21H17N3O5S/c1-3-5-9-15(4-2)30(28,29)16-10-6-8-14(13-16)24-20-17(11-7-12-22-20)19(25)18(23-24)21(26)27/h3-13H,2H2,1H3,(H,26,27)/b5-3-,15-9+
InChIKeyGINDEWGMXRCQAU-WURXWAMFSA-N
XLogP2.90
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
The IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid (CID 118500656) is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid is C=C/C(=C\C=C/C)S(=O)(=O)c1cccc(-n2nc(C(=O)O)c(=O)c3cccnc32)c1.
What is the InChIKey of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
The InChIKey is GINDEWGMXRCQAU-WURXWAMFSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-3-5-9-15(4-2)30(28,29)16-10-6-8-14(13-16)24-20-17(11-7-12-22-20)19(25)18(23-24)21(26)27/h3-13H,2H2,1H3,(H,26,27)/b5-3-,15-9+.
What are the key properties of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid?
1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 118500656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).