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

C19H15ClF3N3O2 — CID 149014350

IUPAC2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone
SMILESCn1nccc1C(=O)Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H15ClF3N3O2/c1-26-16(6-7-25-26)17(27)9-12-8-15(13-2-4-14(20)5-3-13)18(24-10-12)28-11-19(21,22)23/h2-8,10H,9,11H2,1H3
InChIKeyQCFYOQQOFBBKGD-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.50
Rot. Bonds6

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

2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone (PubChem CID 149014350) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone
PubChem CID149014350
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone
SMILESCn1nccc1C(=O)Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H15ClF3N3O2/c1-26-16(6-7-25-26)17(27)9-12-8-15(13-2-4-14(20)5-3-13)18(24-10-12)28-11-19(21,22)23/h2-8,10H,9,11H2,1H3
InChIKeyQCFYOQQOFBBKGD-UHFFFAOYSA-N
XLogP4.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.50
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-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone (CID 149014350) is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone is Cn1nccc1C(=O)Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone?
The InChIKey is QCFYOQQOFBBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-26-16(6-7-25-26)17(27)9-12-8-15(13-2-4-14(20)5-3-13)18(24-10-12)28-11-19(21,22)23/h2-8,10H,9,11H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone?
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2-methylpyrazol-3-yl)ethanone has a molecular weight of 409.80 g/mol, XLogP of 4.50, 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-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 149014350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).