tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

C23H12K4N4O12S2 — CID 11968054

IUPACtetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/c1c(C(=O)[O-])[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].[K+].[K+]
InChIInChI=1S/C23H16N4O12S2.4K/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4/b2-1+,17-3+;;;;
InChIKeyMMRYBSNAOYDDLE-DYKQQFBYSA-J
MW756.89 g/mol
LogP-14.55
Rot. Bonds8

About tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (PubChem CID 11968054) has the molecular formula C23H12K4N4O12S2 and a molecular weight of 756.89 g/mol. Its IUPAC name is tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nametetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
PubChem CID11968054
Molecular FormulaC23H12K4N4O12S2
Molecular Weight756.89 g/mol
Exact Mass755.84
IUPAC Nametetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/c1c(C(=O)[O-])[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].[K+].[K+]
InChIInChI=1S/C23H16N4O12S2.4K/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4/b2-1+,17-3+;;;;
InChIKeyMMRYBSNAOYDDLE-DYKQQFBYSA-J
XLogP-14.55
TPSA265.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.89
LogP ≤ 5-14.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
The IUPAC name of tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (CID 11968054) is tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
The canonical SMILES for tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/C=C/c1c(C(=O)[O-])[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
The InChIKey is MMRYBSNAOYDDLE-DYKQQFBYSA-J. The full InChI is InChI=1S/C23H16N4O12S2.4K/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4/b2-1+,17-3+;;;;.
What are the key properties of tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate has a molecular weight of 756.89 g/mol, XLogP of -14.55, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;(4E)-4-[(E)-3-[5-carboxylato-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 11968054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).