ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C25H31FN4O4 — CID 92744840

About ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744840) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92744840
• Molecular Formula: C25H31FN4O4
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.23
• IUPAC Name: ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCCC1)N(c1ccc(F)cc1C)C2=O
• InChI: InChI=1S/C25H31FN4O4/c1-4-34-23(32)19-14-21-22(31)30(20-12-11-17(26)13-16(20)2)25(3,15-29(21)28-19)24(33)27-18-9-7-5-6-8-10-18/h11-14,18H,4-10,15H2,1-3H3,(H,27,33)/t25-/m1/s1
• InChIKey: HUJARVGQEFSHBA-RUZDIDTESA-N
• XLogP: 3.77
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744840) is ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCCC1)N(c1ccc(F)cc1C)C2=O.

What is the InChIKey of ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is HUJARVGQEFSHBA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-4-34-23(32)19-14-21-22(31)30(20-12-11-17(26)13-16(20)2)25(3,15-29(21)28-19)24(33)27-18-9-7-5-6-8-10-18/h11-14,18H,4-10,15H2,1-3H3,(H,27,33)/t25-/m1/s1.

What are the key properties of ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).