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

C25H28N4O4S — CID 92745261

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

ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92745261) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92745261
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(C)cc1)N(CCc1cccs1)C2=O
• InChI: InChI=1S/C25H28N4O4S/c1-4-33-23(31)20-14-21-22(30)28(12-11-19-6-5-13-34-19)25(3,16-29(21)27-20)24(32)26-15-18-9-7-17(2)8-10-18/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,26,32)/t25-/m1/s1
• InChIKey: KDUHBDAFEAYODF-RUZDIDTESA-N
• XLogP: 3.20
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92745261) is ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(C)cc1)N(CCc1cccs1)C2=O.

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

The InChIKey is KDUHBDAFEAYODF-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-4-33-23(31)20-14-21-22(30)28(12-11-19-6-5-13-34-19)25(3,16-29(21)27-20)24(32)26-15-18-9-7-17(2)8-10-18/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,26,32)/t25-/m1/s1.

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

ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92745261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).