4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide

C23H31N5O4 — CID 86960953

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide (PubChem CID 86960953) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
• PubChem CID: 86960953
• Molecular Formula: C23H31N5O4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
• SMILES: Cc1nn(Cc2ccc(C(=O)NC3CCCC(C(=O)NC(C)C)C3)cc2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H31N5O4/c1-14(2)24-23(30)19-6-5-7-20(12-19)25-22(29)18-10-8-17(9-11-18)13-27-16(4)21(28(31)32)15(3)26-27/h8-11,14,19-20H,5-7,12-13H2,1-4H3,(H,24,30)(H,25,29)
• InChIKey: UOBBCWUUEVRUFV-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide?

The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide (CID 86960953) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide.

What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide?

The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide is Cc1nn(Cc2ccc(C(=O)NC3CCCC(C(=O)NC(C)C)C3)cc2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide?

The InChIKey is UOBBCWUUEVRUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-14(2)24-23(30)19-6-5-7-20(12-19)25-22(29)18-10-8-17(9-11-18)13-27-16(4)21(28(31)32)15(3)26-27/h8-11,14,19-20H,5-7,12-13H2,1-4H3,(H,24,30)(H,25,29).

What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide?

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 441.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 86960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).