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

C26H27FN4O5 — CID 92745164

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

ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92745164) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92745164
• Molecular Formula: C26H27FN4O5
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccccc1OC)N(Cc1ccccc1F)C2=O
• InChI: InChI=1S/C26H27FN4O5/c1-4-36-24(33)20-13-21-23(32)30(15-18-10-5-7-11-19(18)27)26(2,16-31(21)29-20)25(34)28-14-17-9-6-8-12-22(17)35-3/h5-13H,4,14-16H2,1-3H3,(H,28,34)/t26-/m0/s1
• InChIKey: PDYIGSZZXGVLDC-SANMLTNESA-N
• XLogP: 2.94
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92745164) is ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccccc1OC)N(Cc1ccccc1F)C2=O.

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

The InChIKey is PDYIGSZZXGVLDC-SANMLTNESA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-4-36-24(33)20-13-21-23(32)30(15-18-10-5-7-11-19(18)27)26(2,16-31(21)29-20)25(34)28-14-17-9-6-8-12-22(17)35-3/h5-13H,4,14-16H2,1-3H3,(H,28,34)/t26-/m0/s1.

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

ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92745164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).