[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H18ClF3N4O3 — CID 55305145

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(C(F)(F)F)cc3)n2)n1
InChIInChI=1S/C21H18ClF3N4O3/c1-11-10-12(2)29(28-11)17-9-8-16(22)18(27-17)20(31)32-13(3)19(30)26-15-6-4-14(5-7-15)21(23,24)25/h4-10,13H,1-3H3,(H,26,30)
InChIKeyFVTZVIOXJVPTHF-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.74
Rot. Bonds5

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305145) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305145
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(C(F)(F)F)cc3)n2)n1
InChIInChI=1S/C21H18ClF3N4O3/c1-11-10-12(2)29(28-11)17-9-8-16(22)18(27-17)20(31)32-13(3)19(30)26-15-6-4-14(5-7-15)21(23,24)25/h4-10,13H,1-3H3,(H,26,30)
InChIKeyFVTZVIOXJVPTHF-UHFFFAOYSA-N
XLogP4.74
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305145) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(C(F)(F)F)cc3)n2)n1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is FVTZVIOXJVPTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-11-10-12(2)29(28-11)17-9-8-16(22)18(27-17)20(31)32-13(3)19(30)26-15-6-4-14(5-7-15)21(23,24)25/h4-10,13H,1-3H3,(H,26,30).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 466.85 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).