3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C17H25N7O3 — CID 19558477

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19558477) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 19558477
• Molecular Formula: C17H25N7O3
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.20
• IUPAC Name: 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C17H25N7O3/c1-13-17(24(26)27)14(2)23(19-13)5-4-16(25)22-8-6-21(7-9-22)12-15-10-18-20(3)11-15/h10-11H,4-9,12H2,1-3H3
• InChIKey: CJWZSYKGTWMFDD-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 102.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 19558477) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

The InChIKey is CJWZSYKGTWMFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3/c1-13-17(24(26)27)14(2)23(19-13)5-4-16(25)22-8-6-21(7-9-22)12-15-10-18-20(3)11-15/h10-11H,4-9,12H2,1-3H3.

What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 375.43 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19558477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).