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

C20H16Cl3N3O2 — CID 108750094

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

1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 108750094) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
• PubChem CID: 108750094
• Molecular Formula: C20H16Cl3N3O2
• Molecular Weight: 436.73 g/mol
• Exact Mass: 435.03
• IUPAC Name: 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
• SMILES: O=C(COc1ccc(Cl)cc1Cl)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
• InChI: InChI=1S/C20H16Cl3N3O2/c21-13-3-1-2-12(8-13)20-15-10-26(7-6-17(15)24-25-20)19(27)11-28-18-5-4-14(22)9-16(18)23/h1-5,8-9H,6-7,10-11H2,(H,24,25)
• InChIKey: FVSDQWBQOUUKTB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone?

The IUPAC name of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 108750094) is 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone.

What is the SMILES notation for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone?

The canonical SMILES for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.

What is the InChIKey of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone?

The InChIKey is FVSDQWBQOUUKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c21-13-3-1-2-12(8-13)20-15-10-26(7-6-17(15)24-25-20)19(27)11-28-18-5-4-14(22)9-16(18)23/h1-5,8-9H,6-7,10-11H2,(H,24,25).

What are the key properties of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone?

1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 436.73 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 108750094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).