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

C21H19N5O5S2 — CID 137175247

IUPAC[4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
SMILESCOc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(CS(=O)(=O)O)cc4)c3=O)n2)cc1
InChIInChI=1S/C21H19N5O5S2/c1-13-19(24-23-16-7-3-14(4-8-16)12-33(28,29)30)20(27)26(25-13)21-22-18(11-32-21)15-5-9-17(31-2)10-6-15/h3-11,25H,12H2,1-2H3,(H,28,29,30)/b24-23+
InChIKeyXMMQACHNVONSGE-WCWDXBQESA-N
MW485.55 g/mol
LogP4.41
Rot. Bonds7

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

[4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid (PubChem CID 137175247) has the molecular formula C21H19N5O5S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
PubChem CID137175247
Molecular FormulaC21H19N5O5S2
Molecular Weight485.55 g/mol
Exact Mass485.08
IUPAC Name[4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
SMILESCOc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(CS(=O)(=O)O)cc4)c3=O)n2)cc1
InChIInChI=1S/C21H19N5O5S2/c1-13-19(24-23-16-7-3-14(4-8-16)12-33(28,29)30)20(27)26(25-13)21-22-18(11-32-21)15-5-9-17(31-2)10-6-15/h3-11,25H,12H2,1-2H3,(H,28,29,30)/b24-23+
InChIKeyXMMQACHNVONSGE-WCWDXBQESA-N
XLogP4.41
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
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'}

Analyze [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid (CID 137175247) is [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid is COc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccc(CS(=O)(=O)O)cc4)c3=O)n2)cc1.
What is the InChIKey of [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
The InChIKey is XMMQACHNVONSGE-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5O5S2/c1-13-19(24-23-16-7-3-14(4-8-16)12-33(28,29)30)20(27)26(25-13)21-22-18(11-32-21)15-5-9-17(31-2)10-6-15/h3-11,25H,12H2,1-2H3,(H,28,29,30)/b24-23+.
What are the key properties of [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
[4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid has a molecular weight of 485.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 137175247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).