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

C21H16F3N5O2S — CID 3976434

IUPAC2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C(F)(F)F)c4)c3=O)n2)cc1
InChIInChI=1S/C21H16F3N5O2S/c1-12-18(27-26-15-5-3-4-14(10-15)21(22,23)24)19(30)29(28-12)20-25-17(11-32-20)13-6-8-16(31-2)9-7-13/h3-11,28H,1-2H3/b27-26+
InChIKeyVYLOCIKDZYIIDT-CYYJNZCTSA-N
MW459.45 g/mol
LogP6.04
Rot. Bonds5

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

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 3976434) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID3976434
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCOc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C(F)(F)F)c4)c3=O)n2)cc1
InChIInChI=1S/C21H16F3N5O2S/c1-12-18(27-26-15-5-3-4-14(10-15)21(22,23)24)19(30)29(28-12)20-25-17(11-32-20)13-6-8-16(31-2)9-7-13/h3-11,28H,1-2H3/b27-26+
InChIKeyVYLOCIKDZYIIDT-CYYJNZCTSA-N
XLogP6.04
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one (CID 3976434) is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C(F)(F)F)c4)c3=O)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is VYLOCIKDZYIIDT-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-12-18(27-26-15-5-3-4-14(10-15)21(22,23)24)19(30)29(28-12)20-25-17(11-32-20)13-6-8-16(31-2)9-7-13/h3-11,28H,1-2H3/b27-26+.
What are the key properties of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one?
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 459.45 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3976434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).