4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C16H11Cl3N4O4S — CID 3023792

IUPAC4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl3N4O4S/c1-8-15(21-20-13-6-9(17)2-4-11(13)18)16(24)23(22-8)14-7-10(28(25,26)27)3-5-12(14)19/h2-7,15H,1H3,(H,25,26,27)/b21-20+
InChIKeyINVNWHLQXQVRMB-QZQOTICOSA-N
MW461.71 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 3023792) has the molecular formula C16H11Cl3N4O4S and a molecular weight of 461.71 g/mol. Its IUPAC name is 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID3023792
Molecular FormulaC16H11Cl3N4O4S
Molecular Weight461.71 g/mol
Exact Mass459.96
IUPAC Name4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl3N4O4S/c1-8-15(21-20-13-6-9(17)2-4-11(13)18)16(24)23(22-8)14-7-10(28(25,26)27)3-5-12(14)19/h2-7,15H,1H3,(H,25,26,27)/b21-20+
InChIKeyINVNWHLQXQVRMB-QZQOTICOSA-N
XLogP4.77
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid
CID 99711377
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
(4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119043
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
4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 136737995
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
2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
CID 131883725
CID 131883725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 3023792) is 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is INVNWHLQXQVRMB-QZQOTICOSA-N. The full InChI is InChI=1S/C16H11Cl3N4O4S/c1-8-15(21-20-13-6-9(17)2-4-11(13)18)16(24)23(22-8)14-7-10(28(25,26)27)3-5-12(14)19/h2-7,15H,1H3,(H,25,26,27)/b21-20+.
What are the key properties of 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 461.71 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 3023792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).