2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C14H11Cl4N3O — CID 108725831

IUPAC2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl4N3O/c15-9-3-1-2-8(6-9)12-10-7-21(13(22)14(16,17)18)5-4-11(10)19-20-12/h1-3,6H,4-5,7H2,(H,19,20)
InChIKeyGYXPXJGGPSVCBK-UHFFFAOYSA-N
MW379.07 g/mol
LogP3.98
Rot. Bonds1

About 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 108725831) has the molecular formula C14H11Cl4N3O and a molecular weight of 379.07 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID108725831
Molecular FormulaC14H11Cl4N3O
Molecular Weight379.07 g/mol
Exact Mass376.97
IUPAC Name2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl4N3O/c15-9-3-1-2-8(6-9)12-10-7-21(13(22)14(16,17)18)5-4-11(10)19-20-12/h1-3,6H,4-5,7H2,(H,19,20)
InChIKeyGYXPXJGGPSVCBK-UHFFFAOYSA-N
XLogP3.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.07
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 108725831) is 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is O=C(N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is GYXPXJGGPSVCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4N3O/c15-9-3-1-2-8(6-9)12-10-7-21(13(22)14(16,17)18)5-4-11(10)19-20-12/h1-3,6H,4-5,7H2,(H,19,20).
What are the key properties of 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 379.07 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 108725831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).