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

C25H32N4O4 — CID 92744765

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

methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744765) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92744765
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(c1cc(C)cc(C)c1)C2=O
• InChI: InChI=1S/C25H32N4O4/c1-16-11-17(2)13-19(12-16)29-22(30)21-14-20(23(31)33-4)27-28(21)15-25(29,3)24(32)26-18-9-7-5-6-8-10-18/h11-14,18H,5-10,15H2,1-4H3,(H,26,32)/t25-/m0/s1
• InChIKey: VIYMKNNUTCCWNB-VWLOTQADSA-N
• XLogP: 3.54
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744765) is methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(c1cc(C)cc(C)c1)C2=O.

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

The InChIKey is VIYMKNNUTCCWNB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16-11-17(2)13-19(12-16)29-22(30)21-14-20(23(31)33-4)27-28(21)15-25(29,3)24(32)26-18-9-7-5-6-8-10-18/h11-14,18H,5-10,15H2,1-4H3,(H,26,32)/t25-/m0/s1.

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

methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-(cycloheptylcarbamoyl)-5-(3,5-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).