[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C25H23Cl2N5O — CID 3965853

About [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 3965853) has the molecular formula C25H23Cl2N5O and a molecular weight of 480.40 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
• PubChem CID: 3965853
• Molecular Formula: C25H23Cl2N5O
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.13
• IUPAC Name: [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
• SMILES: Cn1cccc1-c1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C25H23Cl2N5O/c1-29-12-6-11-23(29)20-17-24(32(28-20)22-10-5-3-8-19(22)27)25(33)31-15-13-30(14-16-31)21-9-4-2-7-18(21)26/h2-12,17H,13-16H2,1H3
• InChIKey: QIQKXIHNINOOFZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 46.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 3965853) is [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)n(-c2ccccc2Cl)n1.

What is the InChIKey of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

The InChIKey is QIQKXIHNINOOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O/c1-29-12-6-11-23(29)20-17-24(32(28-20)22-10-5-3-8-19(22)27)25(33)31-15-13-30(14-16-31)21-9-4-2-7-18(21)26/h2-12,17H,13-16H2,1H3.

What are the key properties of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 480.40 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3965853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).