(4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C25H28ClN3O3 — CID 108750248

About (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

(4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 108750248) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
• PubChem CID: 108750248
• Molecular Formula: C25H28ClN3O3
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.18
• IUPAC Name: (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)cc1OCC
• InChI: InChI=1S/C25H28ClN3O3/c1-3-5-14-32-22-11-8-18(15-23(22)31-4-2)25(30)29-13-12-21-20(16-29)24(28-27-21)17-6-9-19(26)10-7-17/h6-11,15H,3-5,12-14,16H2,1-2H3,(H,27,28)
• InChIKey: IWIUDMFNERDRKF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 108750248) is (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

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

The canonical SMILES for (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is CCCCOc1ccc(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)cc1OCC.

What is the InChIKey of (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?

The InChIKey is IWIUDMFNERDRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-3-5-14-32-22-11-8-18(15-23(22)31-4-2)25(30)29-13-12-21-20(16-29)24(28-27-21)17-6-9-19(26)10-7-17/h6-11,15H,3-5,12-14,16H2,1-2H3,(H,27,28).

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

(4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 453.97 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 108750248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).