disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate

C23H14N4Na2O6 — CID 59924023

IUPACdisodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccccc2)C(=O)/C1=C\C=Cc1c(C(=O)[O-])[nH]n(-c2ccccc2)c1=O.[Na+].[Na+]
InChIInChI=1S/C23H16N4O6.2Na/c28-20-16(18(22(30)31)24-26(20)14-8-3-1-4-9-14)12-7-13-17-19(23(32)33)25-27(21(17)29)15-10-5-2-6-11-15;;/h1-13,24H,(H,30,31)(H,32,33);;/q;2*+1/p-2/b12-7?,17-13-;;
InChIKeyNYPHAHGBMJBTCN-BNPDJDTOSA-L
MW488.37 g/mol
LogP-6.37
Rot. Bonds6

About disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate

disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate (PubChem CID 59924023) has the molecular formula C23H14N4Na2O6 and a molecular weight of 488.37 g/mol. Its IUPAC name is disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namedisodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
PubChem CID59924023
Molecular FormulaC23H14N4Na2O6
Molecular Weight488.37 g/mol
Exact Mass488.07
IUPAC Namedisodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccccc2)C(=O)/C1=C\C=Cc1c(C(=O)[O-])[nH]n(-c2ccccc2)c1=O.[Na+].[Na+]
InChIInChI=1S/C23H16N4O6.2Na/c28-20-16(18(22(30)31)24-26(20)14-8-3-1-4-9-14)12-7-13-17-19(23(32)33)25-27(21(17)29)15-10-5-2-6-11-15;;/h1-13,24H,(H,30,31)(H,32,33);;/q;2*+1/p-2/b12-7?,17-13-;;
InChIKeyNYPHAHGBMJBTCN-BNPDJDTOSA-L
XLogP-6.37
TPSA150.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 5-6.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[(4Z)-3-carboxy-4-[(2E,4E)-5-[5-carboxy-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-oxopyrazol-1-yl]benzenesulfonate
CID 59157153
(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59894120
disodium;4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 56841157
sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
CID 101307897
4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
CID 74009411
4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 72583515
4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 18724553
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
4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59951525
dipotassium;4-[5-acetamido-4-[5-[3-acetamido-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 59071866
4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156
2-[5-acetyl-4-[5-[3-acetyl-1-(2,5-disulfophenyl)-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
CID 15962492

Frequently Asked Questions

What is the IUPAC name of disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The IUPAC name of disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate (CID 59924023) is disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate is O=C([O-])C1=NN(c2ccccc2)C(=O)/C1=C\C=Cc1c(C(=O)[O-])[nH]n(-c2ccccc2)c1=O.[Na+].[Na+].
What is the InChIKey of disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The InChIKey is NYPHAHGBMJBTCN-BNPDJDTOSA-L. The full InChI is InChI=1S/C23H16N4O6.2Na/c28-20-16(18(22(30)31)24-26(20)14-8-3-1-4-9-14)12-7-13-17-19(23(32)33)25-27(21(17)29)15-10-5-2-6-11-15;;/h1-13,24H,(H,30,31)(H,32,33);;/q;2*+1/p-2/b12-7?,17-13-;;.
What are the key properties of disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate has a molecular weight of 488.37 g/mol, XLogP of -6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 59924023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).