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

C22H22ClN3O2 — CID 108750234

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

1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one (PubChem CID 108750234) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
• PubChem CID: 108750234
• Molecular Formula: C22H22ClN3O2
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.14
• IUPAC Name: 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
• SMILES: O=C(CCCOc1ccccc1)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1
• InChI: InChI=1S/C22H22ClN3O2/c23-17-10-8-16(9-11-17)22-19-15-26(13-12-20(19)24-25-22)21(27)7-4-14-28-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25)
• InChIKey: USHKYMYQNDLYGX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	4.47
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-phenoxybutan-1-one?

The IUPAC name of 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one (CID 108750234) is 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one.

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

The canonical SMILES for 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)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-phenoxybutan-1-one?

The InChIKey is USHKYMYQNDLYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-17-10-8-16(9-11-17)22-19-15-26(13-12-20(19)24-25-22)21(27)7-4-14-28-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25).

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

1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one has a molecular weight of 395.89 g/mol, XLogP of 4.47, 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-phenoxybutan-1-one is sourced from PubChem (CID 108750234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).