tetrasodium;(4Z)-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;N,N-diethylethanamine

C29H27N5Na4O12S2 — CID 6442001

IUPACtetrasodium;(4Z)-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;N,N-diethylethanamine
SMILESCCN(CC)CC.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.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H16N4O12S2.C6H15N.4Na/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;1-4-7(5-2)6-3;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);4-6H2,1-3H3;;;;/q;;4*+1/p-4/b2-1+,17-3-;;;;;
InChIKeyWITYRCRVSBWUEK-YZCLWIHFSA-J
MW793.65 g/mol
LogP-13.21
Rot. Bonds11

About tetrasodium;(4Z)-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;N,N-diethylethanamine

tetrasodium;(4Z)-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;N,N-diethylethanamine (PubChem CID 6442001) has the molecular formula C29H27N5Na4O12S2 and a molecular weight of 793.65 g/mol. Its IUPAC name is tetrasodium;(4Z)-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;N,N-diethylethanamine.

Molecular Properties

Compound Nametetrasodium;(4Z)-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;N,N-diethylethanamine
PubChem CID6442001
Molecular FormulaC29H27N5Na4O12S2
Molecular Weight793.65 g/mol
Exact Mass793.07
IUPAC Nametetrasodium;(4Z)-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;N,N-diethylethanamine
SMILESCCN(CC)CC.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.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H16N4O12S2.C6H15N.4Na/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;1-4-7(5-2)6-3;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);4-6H2,1-3H3;;;;/q;;4*+1/p-4/b2-1+,17-3-;;;;;
InChIKeyWITYRCRVSBWUEK-YZCLWIHFSA-J
XLogP-13.21
TPSA268.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.65
LogP ≤ 5-13.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 tetrasodium;(4Z)-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;N,N-diethylethanamine?
The IUPAC name of tetrasodium;(4Z)-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;N,N-diethylethanamine (CID 6442001) is tetrasodium;(4Z)-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;N,N-diethylethanamine.
What is the SMILES notation for tetrasodium;(4Z)-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;N,N-diethylethanamine?
The canonical SMILES for tetrasodium;(4Z)-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;N,N-diethylethanamine is CCN(CC)CC.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.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(4Z)-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;N,N-diethylethanamine?
The InChIKey is WITYRCRVSBWUEK-YZCLWIHFSA-J. The full InChI is InChI=1S/C23H16N4O12S2.C6H15N.4Na/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;1-4-7(5-2)6-3;;;;/h1-11,24H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39);4-6H2,1-3H3;;;;/q;;4*+1/p-4/b2-1+,17-3-;;;;;.
What are the key properties of tetrasodium;(4Z)-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;N,N-diethylethanamine?
tetrasodium;(4Z)-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;N,N-diethylethanamine has a molecular weight of 793.65 g/mol, XLogP of -13.21, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(4Z)-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;N,N-diethylethanamine is sourced from PubChem (CID 6442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).