sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate

C23H24N7NaO4S — CID 59944727

IUPACsodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate
SMILESCCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])ccc2C)c(NC(C)=O)c1.[Na+]
InChIInChI=1S/C23H25N7O4S.Na/c1-6-29(5)17-8-10-20(21(11-17)25-16(4)31)26-27-23-19(13-24)15(3)28-30(23)22-12-18(35(32,33)34)9-7-14(22)2;/h7-12H,6H2,1-5H3,(H,25,31)(H,32,33,34);/q;+1/p-1/b27-26+;
InChIKeyVIJGQUFNMRZZCX-JGUILPGDSA-M
MW517.55 g/mol
LogP1.10
Rot. Bonds7

About sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate

sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate (PubChem CID 59944727) has the molecular formula C23H24N7NaO4S and a molecular weight of 517.55 g/mol. Its IUPAC name is sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate
PubChem CID59944727
Molecular FormulaC23H24N7NaO4S
Molecular Weight517.55 g/mol
Exact Mass517.15
IUPAC Namesodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate
SMILESCCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])ccc2C)c(NC(C)=O)c1.[Na+]
InChIInChI=1S/C23H25N7O4S.Na/c1-6-29(5)17-8-10-20(21(11-17)25-16(4)31)26-27-23-19(13-24)15(3)28-30(23)22-12-18(35(32,33)34)9-7-14(22)2;/h7-12H,6H2,1-5H3,(H,25,31)(H,32,33,34);/q;+1/p-1/b27-26+;
InChIKeyVIJGQUFNMRZZCX-JGUILPGDSA-M
XLogP1.10
TPSA155.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate?
The IUPAC name of sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate (CID 59944727) is sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate?
The canonical SMILES for sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate is CCN(C)c1ccc(/N=N/c2c(C#N)c(C)nn2-c2cc(S(=O)(=O)[O-])ccc2C)c(NC(C)=O)c1.[Na+].
What is the InChIKey of sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate?
The InChIKey is VIJGQUFNMRZZCX-JGUILPGDSA-M. The full InChI is InChI=1S/C23H25N7O4S.Na/c1-6-29(5)17-8-10-20(21(11-17)25-16(4)31)26-27-23-19(13-24)15(3)28-30(23)22-12-18(35(32,33)34)9-7-14(22)2;/h7-12H,6H2,1-5H3,(H,25,31)(H,32,33,34);/q;+1/p-1/b27-26+;.
What are the key properties of sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate?
sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate has a molecular weight of 517.55 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[[2-acetamido-4-[ethyl(methyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 59944727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).