1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one

C24H26ClN3O3 — CID 108725832

About 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one

1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one (PubChem CID 108725832) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
• PubChem CID: 108725832
• Molecular Formula: C24H26ClN3O3
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.17
• IUPAC Name: 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
• SMILES: CCOc1ccc(CCC(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)cc1OC
• InChI: InChI=1S/C24H26ClN3O3/c1-3-31-21-9-7-16(13-22(21)30-2)8-10-23(29)28-12-11-20-19(15-28)24(27-26-20)17-5-4-6-18(25)14-17/h4-7,9,13-14H,3,8,10-12,15H2,1-2H3,(H,26,27)
• InChIKey: KTZACRQBADSPGX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?

The IUPAC name of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one (CID 108725832) is 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?

The canonical SMILES for 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one is CCOc1ccc(CCC(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)cc1OC.

What is the InChIKey of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?

The InChIKey is KTZACRQBADSPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-3-31-21-9-7-16(13-22(21)30-2)8-10-23(29)28-12-11-20-19(15-28)24(27-26-20)17-5-4-6-18(25)14-17/h4-7,9,13-14H,3,8,10-12,15H2,1-2H3,(H,26,27).

What are the key properties of 1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one?

1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one has a molecular weight of 439.94 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 108725832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).