ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C25H32N4O4 — CID 92744975

About ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744975) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92744975
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1cccc(CC)c1)C2=O
• InChI: InChI=1S/C25H32N4O4/c1-4-17-10-9-13-19(14-17)29-22(30)21-15-20(23(31)33-5-2)27-28(21)16-25(29,3)24(32)26-18-11-7-6-8-12-18/h9-10,13-15,18H,4-8,11-12,16H2,1-3H3,(H,26,32)/t25-/m0/s1
• InChIKey: LGHXDXFEHHPOIP-VWLOTQADSA-N
• XLogP: 3.49
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744975) is ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1cccc(CC)c1)C2=O.

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

The InChIKey is LGHXDXFEHHPOIP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-4-17-10-9-13-19(14-17)29-22(30)21-15-20(23(31)33-5-2)27-28(21)16-25(29,3)24(32)26-18-11-7-6-8-12-18/h9-10,13-15,18H,4-8,11-12,16H2,1-3H3,(H,26,32)/t25-/m0/s1.

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

ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).