[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C25H22Cl2N6O3 — CID 3640244

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

[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3640244) has the molecular formula C25H22Cl2N6O3 and a molecular weight of 525.40 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 3640244
• Molecular Formula: C25H22Cl2N6O3
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.11
• IUPAC Name: [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: Cn1cccc1-c1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C25H22Cl2N6O3/c1-29-10-2-3-23(29)22-16-24(32(28-22)19-8-9-20(26)21(27)15-19)25(34)31-13-11-30(12-14-31)17-4-6-18(7-5-17)33(35)36/h2-10,15-16H,11-14H2,1H3
• InChIKey: BEBVMFCXSLEMGD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3640244) is [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccc(Cl)c(Cl)c2)n1.

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

The InChIKey is BEBVMFCXSLEMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O3/c1-29-10-2-3-23(29)22-16-24(32(28-22)19-8-9-20(26)21(27)15-19)25(34)31-13-11-30(12-14-31)17-4-6-18(7-5-17)33(35)36/h2-10,15-16H,11-14H2,1H3.

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

[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 525.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3640244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).