2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone

C20H17ClF3N3O2 — CID 161126471

IUPAC2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(C(=O)Cc2cnc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)c2)n(C)n1
InChIInChI=1S/C20H17ClF3N3O2/c1-12-7-17(27(2)26-12)18(28)9-13-8-16(14-3-5-15(21)6-4-14)19(25-10-13)29-11-20(22,23)24/h3-8,10H,9,11H2,1-2H3
InChIKeyULPUWIJIPUUIEZ-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.81
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone

2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone (PubChem CID 161126471) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone
PubChem CID161126471
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(C(=O)Cc2cnc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)c2)n(C)n1
InChIInChI=1S/C20H17ClF3N3O2/c1-12-7-17(27(2)26-12)18(28)9-13-8-16(14-3-5-15(21)6-4-14)19(25-10-13)29-11-20(22,23)24/h3-8,10H,9,11H2,1-2H3
InChIKeyULPUWIJIPUUIEZ-UHFFFAOYSA-N
XLogP4.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone (CID 161126471) is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone is Cc1cc(C(=O)Cc2cnc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)c2)n(C)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
The InChIKey is ULPUWIJIPUUIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-12-7-17(27(2)26-12)18(28)9-13-8-16(14-3-5-15(21)6-4-14)19(25-10-13)29-11-20(22,23)24/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone has a molecular weight of 423.82 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 161126471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).