ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C22H27ClN4O4 — CID 92734919

About ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92734919) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92734919
• Molecular Formula: C22H27ClN4O4
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.17
• IUPAC Name: ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCCC(C)C)N(c1cccc(Cl)c1)C2=O
• InChI: InChI=1S/C22H27ClN4O4/c1-5-31-20(29)17-12-18-19(28)27(16-8-6-7-15(23)11-16)22(4,13-26(18)25-17)21(30)24-10-9-14(2)3/h6-8,11-12,14H,5,9-10,13H2,1-4H3,(H,24,30)/t22-/m1/s1
• InChIKey: ZHNDRZCUXNVUKC-JOCHJYFZSA-N
• XLogP: 3.29
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92734919) is ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCCC(C)C)N(c1cccc(Cl)c1)C2=O.

What is the InChIKey of ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is ZHNDRZCUXNVUKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-5-31-20(29)17-12-18-19(28)27(16-8-6-7-15(23)11-16)22(4,13-26(18)25-17)21(30)24-10-9-14(2)3/h6-8,11-12,14H,5,9-10,13H2,1-4H3,(H,24,30)/t22-/m1/s1.

What are the key properties of ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 446.94 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92734919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).