sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate

C24H20ClN6NaO6S — CID 102060522

IUPACsodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
SMILESCC1=NN(c2ccc(NC(=O)c3ccc(N)c(C)c3)cc2)C(=O)C1/N=N/c1cc(S(=O)(=O)O)cc(Cl)c1[O-].[Na+]
InChIInChI=1S/C24H21ClN6O6S.Na/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32;/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37);/q;+1/p-1/b29-28+;
InChIKeyUXJFTTHZBKGMGU-IRWWKPKRSA-M
MW578.97 g/mol
LogP0.68
Rot. Bonds6

About sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate

sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate (PubChem CID 102060522) has the molecular formula C24H20ClN6NaO6S and a molecular weight of 578.97 g/mol. Its IUPAC name is sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
PubChem CID102060522
Molecular FormulaC24H20ClN6NaO6S
Molecular Weight578.97 g/mol
Exact Mass578.08
IUPAC Namesodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
SMILESCC1=NN(c2ccc(NC(=O)c3ccc(N)c(C)c3)cc2)C(=O)C1/N=N/c1cc(S(=O)(=O)O)cc(Cl)c1[O-].[Na+]
InChIInChI=1S/C24H21ClN6O6S.Na/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32;/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37);/q;+1/p-1/b29-28+;
InChIKeyUXJFTTHZBKGMGU-IRWWKPKRSA-M
XLogP0.68
TPSA189.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.97
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 170840686
CID 170840686
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 71367133
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445
CID 170854004
CID 170854004
4-[(3-chloro-4-methylbenzoyl)amino]benzenesulfonyl chloride
CID 63195185
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240
CID 131883725
CID 131883725
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 72941701
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate?
The IUPAC name of sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate (CID 102060522) is sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate.
What is the SMILES notation for sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate?
The canonical SMILES for sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate is CC1=NN(c2ccc(NC(=O)c3ccc(N)c(C)c3)cc2)C(=O)C1/N=N/c1cc(S(=O)(=O)O)cc(Cl)c1[O-].[Na+].
What is the InChIKey of sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate?
The InChIKey is UXJFTTHZBKGMGU-IRWWKPKRSA-M. The full InChI is InChI=1S/C24H21ClN6O6S.Na/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32;/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37);/q;+1/p-1/b29-28+;.
What are the key properties of sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate?
sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate has a molecular weight of 578.97 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate is sourced from PubChem (CID 102060522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).