ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C25H31IN4O4 — CID 89384213

About ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 89384213) has the molecular formula C25H31IN4O4 and a molecular weight of 578.45 g/mol. Its IUPAC name is ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 89384213
• Molecular Formula: C25H31IN4O4
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.14
• IUPAC Name: ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1ccccc1CI)C2=O
• InChI: InChI=1S/C25H31IN4O4/c1-3-34-23(32)20-13-21-22(31)29(15-18-10-8-7-9-17(18)14-26)25(2,16-30(21)28-20)24(33)27-19-11-5-4-6-12-19/h7-10,13,19H,3-6,11-12,14-16H2,1-2H3,(H,27,33)
• InChIKey: LWXIUZXODLIWKL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 89384213) is ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCC1)N(Cc1ccccc1CI)C2=O.

What is the InChIKey of ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is LWXIUZXODLIWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IN4O4/c1-3-34-23(32)20-13-21-22(31)29(15-18-10-8-7-9-17(18)14-26)25(2,16-30(21)28-20)24(33)27-19-11-5-4-6-12-19/h7-10,13,19H,3-6,11-12,14-16H2,1-2H3,(H,27,33).

What are the key properties of ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 578.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 89384213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).