ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate

C25H26N4O6 — CID 118736173

About ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 118736173) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate
• PubChem CID: 118736173
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C25H26N4O6/c1-2-34-24(30)22-16-23(28(27-22)19-11-13-20(14-12-19)29(32)33)17-7-6-10-21(15-17)35-25(31)26-18-8-4-3-5-9-18/h6-7,10-16,18H,2-5,8-9H2,1H3,(H,26,31)
• InChIKey: ZQEBDNZWBBHKIN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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 ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 118736173) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate?

The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate?

The InChIKey is ZQEBDNZWBBHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-2-34-24(30)22-16-23(28(27-22)19-11-13-20(14-12-19)29(32)33)17-7-6-10-21(15-17)35-25(31)26-18-8-4-3-5-9-18/h6-7,10-16,18H,2-5,8-9H2,1H3,(H,26,31).

What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate?

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118736173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).