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

C20H17N5O5S2 — CID 3101570

IUPAC4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCOc1ccc(-c2csc(N3N=C(C)C(/N=N/c4ccc(S(=O)(=O)O)cc4)C3=O)n2)cc1
InChIInChI=1S/C20H17N5O5S2/c1-12-18(23-22-14-5-9-16(10-6-14)32(27,28)29)19(26)25(24-12)20-21-17(11-31-20)13-3-7-15(30-2)8-4-13/h3-11,18H,1-2H3,(H,27,28,29)/b23-22+
InChIKeyXIRKDQJUSOVWBL-GHVJWSGMSA-N
MW471.52 g/mol
LogP3.94
Rot. Bonds6

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

4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (PubChem CID 3101570) has the molecular formula C20H17N5O5S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
PubChem CID3101570
Molecular FormulaC20H17N5O5S2
Molecular Weight471.52 g/mol
Exact Mass471.07
IUPAC Name4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
SMILESCOc1ccc(-c2csc(N3N=C(C)C(/N=N/c4ccc(S(=O)(=O)O)cc4)C3=O)n2)cc1
InChIInChI=1S/C20H17N5O5S2/c1-12-18(23-22-14-5-9-16(10-6-14)32(27,28)29)19(26)25(24-12)20-21-17(11-31-20)13-3-7-15(30-2)8-4-13/h3-11,18H,1-2H3,(H,27,28,29)/b23-22+
InChIKeyXIRKDQJUSOVWBL-GHVJWSGMSA-N
XLogP3.94
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106442
3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118446
(4S)-4-[(2-hydroxyphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 136782951
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 3106460
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106438
(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 30023824
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 2857561
4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 2857687
4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 3106507

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid (CID 3101570) is 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is COc1ccc(-c2csc(N3N=C(C)C(/N=N/c4ccc(S(=O)(=O)O)cc4)C3=O)n2)cc1.
What is the InChIKey of 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
The InChIKey is XIRKDQJUSOVWBL-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H17N5O5S2/c1-12-18(23-22-14-5-9-16(10-6-14)32(27,28)29)19(26)25(24-12)20-21-17(11-31-20)13-3-7-15(30-2)8-4-13/h3-11,18H,1-2H3,(H,27,28,29)/b23-22+.
What are the key properties of 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid?
4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid has a molecular weight of 471.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 3101570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).