2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C23H30N6O4 — CID 31428172

About 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 31428172) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 31428172
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1nn(Cc2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H30N6O4/c1-17-22(29(32)33)18(2)28(24-17)15-19-5-7-20(8-6-19)23(31)27-13-11-25(12-14-27)16-21(30)26-9-3-4-10-26/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: OPAJNPCNKONEMO-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 104.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	1.84
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 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 31428172) is 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1nn(Cc2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is OPAJNPCNKONEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-17-22(29(32)33)18(2)28(24-17)15-19-5-7-20(8-6-19)23(31)27-13-11-25(12-14-27)16-21(30)26-9-3-4-10-26/h5-8H,3-4,9-16H2,1-2H3.

What are the key properties of 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 454.53 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 31428172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).