ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C23H27FN4O4 — CID 71220160

About ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 71220160) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 71220160
• Molecular Formula: C23H27FN4O4
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.20
• IUPAC Name: ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(Cc1ccccc1F)C2=O
• InChI: InChI=1S/C23H27FN4O4/c1-3-32-21(30)18-12-19-20(29)27(13-15-8-4-7-11-17(15)24)23(2,14-28(19)26-18)22(31)25-16-9-5-6-10-16/h4,7-8,11-12,16H,3,5-6,9-10,13-14H2,1-2H3,(H,25,31)/t23-/m0/s1
• InChIKey: MAYCQRCIOPQYGR-QHCPKHFHSA-N
• XLogP: 2.67
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 71220160) is ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(Cc1ccccc1F)C2=O.

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

The InChIKey is MAYCQRCIOPQYGR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-3-32-21(30)18-12-19-20(29)27(13-15-8-4-7-11-17(15)24)23(2,14-28(19)26-18)22(31)25-16-9-5-6-10-16/h4,7-8,11-12,16H,3,5-6,9-10,13-14H2,1-2H3,(H,25,31)/t23-/m0/s1.

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

ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 71220160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).