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

C21H17N5O3S — CID 4311906

IUPAC4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(C(=O)O)cc4)c3=O)n2)cc1
InChIInChI=1S/C21H17N5O3S/c1-12-3-5-14(6-4-12)17-11-30-21(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(8-10-16)20(28)29/h3-11,25H,1-2H3,(H,28,29)/b24-23+
InChIKeyPSHZTCULLBPZNZ-WCWDXBQESA-N
MW419.47 g/mol
LogP5.02
Rot. Bonds5

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

4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 4311906) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID4311906
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(C(=O)O)cc4)c3=O)n2)cc1
InChIInChI=1S/C21H17N5O3S/c1-12-3-5-14(6-4-12)17-11-30-21(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(8-10-16)20(28)29/h3-11,25H,1-2H3,(H,28,29)/b24-23+
InChIKeyPSHZTCULLBPZNZ-WCWDXBQESA-N
XLogP5.02
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135830981
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 3988169
5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 2838724
4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 142488266
5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 4311908
4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3930360
4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 2838131
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
CID 4224477
4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
CID 4306166
4-[(2-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 2838773
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3939931
4-[(4-chloro-3-nitrophenyl)diazenyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
CID 3601915

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 4311906) is 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid is Cc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(C(=O)O)cc4)c3=O)n2)cc1.
What is the InChIKey of 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is PSHZTCULLBPZNZ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-12-3-5-14(6-4-12)17-11-30-21(22-17)26-19(27)18(13(2)25-26)24-23-16-9-7-15(8-10-16)20(28)29/h3-11,25H,1-2H3,(H,28,29)/b24-23+.
What are the key properties of 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid?
4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 419.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 4311906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).