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

C22H28N4O4S — CID 46279159

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

methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279159) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 46279159
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cc2n(n1)CC(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)
• InChIKey: KEGAVAFZHQGYDL-UHFFFAOYSA-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 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279159) is methyl 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 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

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

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

The InChIKey is KEGAVAFZHQGYDL-UHFFFAOYSA-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).

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

methyl 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 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).