disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C23H18N4Na2O8S2 — CID 5490855

About disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 5490855) has the molecular formula C23H18N4Na2O8S2 and a molecular weight of 588.53 g/mol. Its IUPAC name is disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• PubChem CID: 5490855
• Molecular Formula: C23H18N4Na2O8S2
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.04
• IUPAC Name: disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• SMILES: CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\C=C\c1c(C)[nH]n(-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;;/h3-13,24H,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b4-3+,21-5-
• InChIKey: IQALYCUICNUBHU-KSDNMRJFSA-L
• XLogP: -4.35
• TPSA: 184.86 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	-4.35
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-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The IUPAC name of disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 5490855) is disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

What is the SMILES notation for disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The canonical SMILES for disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+].[Na+].

What is the InChIKey of disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The InChIKey is IQALYCUICNUBHU-KSDNMRJFSA-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;;/h3-13,24H,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b4-3+,21-5-;;.

What are the key properties of disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 588.53 g/mol, XLogP of -4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 5490855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).