disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate

C21H14N4Na2O10S2 — CID 59923307

IUPACdisodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESO=C1NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=Cc1c(O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C21H16N4O10S2.2Na/c26-18-16(20(28)24(22-18)12-4-8-14(9-5-12)36(30,31)32)2-1-3-17-19(27)23-25(21(17)29)13-6-10-15(11-7-13)37(33,34)35;;/h1-11,28H,(H,22,26)(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeyKWNXBOABGLPRHT-UHFFFAOYSA-L
MW592.48 g/mol
LogP-6.30
Rot. Bonds6

About disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate

disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 59923307) has the molecular formula C21H14N4Na2O10S2 and a molecular weight of 592.48 g/mol. Its IUPAC name is disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate
PubChem CID59923307
Molecular FormulaC21H14N4Na2O10S2
Molecular Weight592.48 g/mol
Exact Mass591.99
IUPAC Namedisodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESO=C1NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=Cc1c(O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C21H16N4O10S2.2Na/c26-18-16(20(28)24(22-18)12-4-8-14(9-5-12)36(30,31)32)2-1-3-17-19(27)23-25(21(17)29)13-6-10-15(11-7-13)37(33,34)35;;/h1-11,28H,(H,22,26)(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeyKWNXBOABGLPRHT-UHFFFAOYSA-L
XLogP-6.30
TPSA221.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 5-6.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 59923307) is disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate is O=C1NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=Cc1c(O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH]c1=O.[Na+].[Na+].
What is the InChIKey of disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is KWNXBOABGLPRHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16N4O10S2.2Na/c26-18-16(20(28)24(22-18)12-4-8-14(9-5-12)36(30,31)32)2-1-3-17-19(27)23-25(21(17)29)13-6-10-15(11-7-13)37(33,34)35;;/h1-11,28H,(H,22,26)(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2.
What are the key properties of disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate?
disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 592.48 g/mol, XLogP of -6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4-[3-[3,5-dioxo-1-(4-sulfonatophenyl)pyrazolidin-4-ylidene]prop-1-enyl]-3-hydroxy-5-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 59923307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).