2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone

C30H28Cl2N6O — CID 137253385

About 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone

2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 137253385) has the molecular formula C30H28Cl2N6O and a molecular weight of 559.50 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 137253385
• Molecular Formula: C30H28Cl2N6O
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone
• SMILES: Cc1ccc(Cn2ncc3[nH]c(-c4ccc(N5CCN(C(=O)Cc6c(Cl)cccc6Cl)CC5)cc4)nc32)cc1
• InChI: InChI=1S/C30H28Cl2N6O/c1-20-5-7-21(8-6-20)19-38-30-27(18-33-38)34-29(35-30)22-9-11-23(12-10-22)36-13-15-37(16-14-36)28(39)17-24-25(31)3-2-4-26(24)32/h2-12,18H,13-17,19H2,1H3,(H,34,35)
• InChIKey: GVYSCIHTPFTGKW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone (CID 137253385) is 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone is Cc1ccc(Cn2ncc3[nH]c(-c4ccc(N5CCN(C(=O)Cc6c(Cl)cccc6Cl)CC5)cc4)nc32)cc1.

What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone?

The InChIKey is GVYSCIHTPFTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N6O/c1-20-5-7-21(8-6-20)19-38-30-27(18-33-38)34-29(35-30)22-9-11-23(12-10-22)36-13-15-37(16-14-36)28(39)17-24-25(31)3-2-4-26(24)32/h2-12,18H,13-17,19H2,1H3,(H,34,35).

What are the key properties of 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone?

2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 559.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 137253385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).