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

C25H31IN4O4 — CID 89338873

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

ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 89338873) has the molecular formula C25H31IN4O4 and a molecular weight of 578.45 g/mol. Its IUPAC name is ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 89338873
• Molecular Formula: C25H31IN4O4
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.14
• IUPAC Name: ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(c1ccc(CI)cc1)C2=O
• InChI: InChI=1S/C25H31IN4O4/c1-4-34-23(32)20-13-21-22(31)30(19-11-7-17(14-26)8-12-19)25(3,15-29(21)28-20)24(33)27-18-9-5-16(2)6-10-18/h7-8,11-13,16,18H,4-6,9-10,14-15H2,1-3H3,(H,27,33)
• InChIKey: PKIBDHWJIZAOHT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	4.11
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 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 89338873) is ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCC(C)CC1)N(c1ccc(CI)cc1)C2=O.

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

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

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

ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 578.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 89338873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).