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

C25H32N4O4S — CID 92744658

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

methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744658) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92744658
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(CCc1ccc(SC)cc1)C2=O
• InChI: InChI=1S/C25H32N4O4S/c1-25(24(32)26-18-7-5-4-6-8-18)16-29-21(15-20(27-29)23(31)33-2)22(30)28(25)14-13-17-9-11-19(34-3)12-10-17/h9-12,15,18H,4-8,13-14,16H2,1-3H3,(H,26,32)/t25-/m1/s1
• InChIKey: JVPPYSWIIQPWCC-RUZDIDTESA-N
• XLogP: 3.30
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	3.30
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-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744658) is methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(CCc1ccc(SC)cc1)C2=O.

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

The InChIKey is JVPPYSWIIQPWCC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-25(24(32)26-18-7-5-4-6-8-18)16-29-21(15-20(27-29)23(31)33-2)22(30)28(25)14-13-17-9-11-19(34-3)12-10-17/h9-12,15,18H,4-8,13-14,16H2,1-3H3,(H,26,32)/t25-/m1/s1.

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

methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.30, 7 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-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).