disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate

C23H18N4Na2O8S2 — CID 136918651

About disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate

disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate (PubChem CID 136918651) has the molecular formula C23H18N4Na2O8S2 and a molecular weight of 588.53 g/mol. Its IUPAC name is disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate
• PubChem CID: 136918651
• Molecular Formula: C23H18N4Na2O8S2
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.04
• IUPAC Name: disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate
• SMILES: CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=Cc1c(C)nn(-c2ccc(S(=O)(=O)O)cc2)c1[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H20N4O8S2.2Na/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35;;/h3-13,28H,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
• InChIKey: PLJRXWCUPITPFS-UHFFFAOYSA-L
• XLogP: -4.22
• TPSA: 185.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

The IUPAC name of disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate (CID 136918651) is disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate.

What is the SMILES notation for disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

The canonical SMILES for disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=Cc1c(C)nn(-c2ccc(S(=O)(=O)O)cc2)c1[O-].[Na+].[Na+].

What is the InChIKey of disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

The InChIKey is PLJRXWCUPITPFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20N4O8S2.2Na/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36(30,31)32)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(33,34)35;;/h3-13,28H,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2.

What are the key properties of disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate?

disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate has a molecular weight of 588.53 g/mol, XLogP of -4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 136918651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).