1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone

C13H11ClF3N3O3 — CID 58202286

IUPAC1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone
SMILESCOC(F)C(F)(F)Oc1cc(C(C)=O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C13H11ClF3N3O3/c1-7(21)9-6-10(23-13(16,17)12(15)22-2)19-20(9)11-8(14)4-3-5-18-11/h3-6,12H,1-2H3
InChIKeyQQAGNZAKMAHSDA-UHFFFAOYSA-N
MW349.70 g/mol
LogP3.04
Rot. Bonds6

About 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone

1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone (PubChem CID 58202286) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone
PubChem CID58202286
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Name1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone
SMILESCOC(F)C(F)(F)Oc1cc(C(C)=O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C13H11ClF3N3O3/c1-7(21)9-6-10(23-13(16,17)12(15)22-2)19-20(9)11-8(14)4-3-5-18-11/h3-6,12H,1-2H3
InChIKeyQQAGNZAKMAHSDA-UHFFFAOYSA-N
XLogP3.04
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone?
The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone (CID 58202286) is 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone is COC(F)C(F)(F)Oc1cc(C(C)=O)n(-c2ncccc2Cl)n1.
What is the InChIKey of 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone?
The InChIKey is QQAGNZAKMAHSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-7(21)9-6-10(23-13(16,17)12(15)22-2)19-20(9)11-8(14)4-3-5-18-11/h3-6,12H,1-2H3.
What are the key properties of 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone?
1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone has a molecular weight of 349.70 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-pyridinyl)-3-(1,1,2-trifluoro-2-methoxyethoxy)pyrazol-5-yl]ethanone is sourced from PubChem (CID 58202286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).