[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone

C22H24BrN5O3S — CID 19494855

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19494855) has the molecular formula C22H24BrN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
• PubChem CID: 19494855
• Molecular Formula: C22H24BrN5O3S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.08
• IUPAC Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
• SMILES: Cc1nn(Cc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H24BrN5O3S/c1-15-21(28(30)31)16(2)27(24-15)13-18-11-20(32-14-18)22(29)26-8-6-25(7-9-26)12-17-4-3-5-19(23)10-17/h3-5,10-11,14H,6-9,12-13H2,1-2H3
• InChIKey: WPYMHMVGGXTQLM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 84.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (CID 19494855) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is Cc1nn(Cc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c(C)c1[N+](=O)[O-].

What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?

The InChIKey is WPYMHMVGGXTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O3S/c1-15-21(28(30)31)16(2)27(24-15)13-18-11-20(32-14-18)22(29)26-8-6-25(7-9-26)12-17-4-3-5-19(23)10-17/h3-5,10-11,14H,6-9,12-13H2,1-2H3.

What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 518.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19494855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).