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

C22H28N4O4S — CID 92744654

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

methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744654) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92744654
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(CCc1cccs1)C2=O
• InChI: InChI=1S/C22H28N4O4S/c1-22(21(29)23-15-7-4-3-5-8-15)14-26-18(13-17(24-26)20(28)30-2)19(27)25(22)11-10-16-9-6-12-31-16/h6,9,12-13,15H,3-5,7-8,10-11,14H2,1-2H3,(H,23,29)/t22-/m1/s1
• InChIKey: KEGAVAFZHQGYDL-JOCHJYFZSA-N
• XLogP: 2.64
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744654) is methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(CCc1cccs1)C2=O.

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

The InChIKey is KEGAVAFZHQGYDL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-22(21(29)23-15-7-4-3-5-8-15)14-26-18(13-17(24-26)20(28)30-2)19(27)25(22)11-10-16-9-6-12-31-16/h6,9,12-13,15H,3-5,7-8,10-11,14H2,1-2H3,(H,23,29)/t22-/m1/s1.

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

methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).