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

C21H16F3N5O5S2 — CID 137222037

IUPAC[4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
SMILESCc1[nH]n(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(=O)c1/N=N/c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C21H16F3N5O5S2/c1-12-18(27-26-15-6-2-13(3-7-15)11-36(31,32)33)19(30)29(28-12)20-25-17(10-35-20)14-4-8-16(9-5-14)34-21(22,23)24/h2-10,28H,11H2,1H3,(H,31,32,33)/b27-26+
InChIKeyWERCLLBYKWQLQB-CYYJNZCTSA-N
MW539.52 g/mol
LogP5.30
Rot. Bonds7

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

[4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid (PubChem CID 137222037) has the molecular formula C21H16F3N5O5S2 and a molecular weight of 539.52 g/mol. Its IUPAC name is [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
PubChem CID137222037
Molecular FormulaC21H16F3N5O5S2
Molecular Weight539.52 g/mol
Exact Mass539.05
IUPAC Name[4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid
SMILESCc1[nH]n(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(=O)c1/N=N/c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C21H16F3N5O5S2/c1-12-18(27-26-15-6-2-13(3-7-15)11-36(31,32)33)19(30)29(28-12)20-25-17(10-35-20)14-4-8-16(9-5-14)34-21(22,23)24/h2-10,28H,11H2,1H3,(H,31,32,33)/b27-26+
InChIKeyWERCLLBYKWQLQB-CYYJNZCTSA-N
XLogP5.30
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 55.30
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid (CID 137222037) is [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid is Cc1[nH]n(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(=O)c1/N=N/c1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
The InChIKey is WERCLLBYKWQLQB-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H16F3N5O5S2/c1-12-18(27-26-15-6-2-13(3-7-15)11-36(31,32)33)19(30)29(28-12)20-25-17(10-35-20)14-4-8-16(9-5-14)34-21(22,23)24/h2-10,28H,11H2,1H3,(H,31,32,33)/b27-26+.
What are the key properties of [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid?
[4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid has a molecular weight of 539.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-methyl-3-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 137222037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).