1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one

C24H26ClN3O2 — CID 108750231

About 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one

1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one (PubChem CID 108750231) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one
• PubChem CID: 108750231
• Molecular Formula: C24H26ClN3O2
• Molecular Weight: 423.94 g/mol
• Exact Mass: 423.17
• IUPAC Name: 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one
• SMILES: Cc1cccc(C)c1OCCCC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1
• InChI: InChI=1S/C24H26ClN3O2/c1-16-5-3-6-17(2)24(16)30-14-4-7-22(29)28-13-12-21-20(15-28)23(27-26-21)18-8-10-19(25)11-9-18/h3,5-6,8-11H,4,7,12-15H2,1-2H3,(H,26,27)
• InChIKey: CJVKZCULUNJMDL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one (CID 108750231) is 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one.

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

The canonical SMILES for 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one is Cc1cccc(C)c1OCCCC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1.

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

The InChIKey is CJVKZCULUNJMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-16-5-3-6-17(2)24(16)30-14-4-7-22(29)28-13-12-21-20(15-28)23(27-26-21)18-8-10-19(25)11-9-18/h3,5-6,8-11H,4,7,12-15H2,1-2H3,(H,26,27).

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

1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one has a molecular weight of 423.94 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(2,6-dimethylphenoxy)butan-1-one is sourced from PubChem (CID 108750231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).