2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one

C20H13ClF3N5OS — CID 3482595

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C20H13ClF3N5OS/c1-11-17(27-26-15-5-3-2-4-14(15)20(22,23)24)18(30)29(28-11)19-25-16(10-31-19)12-6-8-13(21)9-7-12/h2-10,28H,1H3/b27-26+
InChIKeyVJLALMXKSIHLCD-CYYJNZCTSA-N
MW463.87 g/mol
LogP6.69
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 3482595) has the molecular formula C20H13ClF3N5OS and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID3482595
Molecular FormulaC20H13ClF3N5OS
Molecular Weight463.87 g/mol
Exact Mass463.05
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIInChI=1S/C20H13ClF3N5OS/c1-11-17(27-26-15-5-3-2-4-14(15)20(22,23)24)18(30)29(28-11)19-25-16(10-31-19)12-6-8-13(21)9-7-12/h2-10,28H,1H3/b27-26+
InChIKeyVJLALMXKSIHLCD-CYYJNZCTSA-N
XLogP6.69
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 56.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 3482595) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1/N=N/c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is VJLALMXKSIHLCD-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H13ClF3N5OS/c1-11-17(27-26-15-5-3-2-4-14(15)20(22,23)24)18(30)29(28-11)19-25-16(10-31-19)12-6-8-13(21)9-7-12/h2-10,28H,1H3/b27-26+.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 463.87 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3482595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).