(6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C27H31ClN4O3 — CID 92738655

About (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

(6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 92738655) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 92738655
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• SMILES: C[C@@]1(C(=O)NC2CCCCCC2)Cn2nc(-c3ccco3)cc2C(=O)N1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H31ClN4O3/c1-27(26(34)29-21-7-4-2-3-5-8-21)18-32-23(17-22(30-32)24-9-6-16-35-24)25(33)31(27)15-14-19-10-12-20(28)13-11-19/h6,9-13,16-17,21H,2-5,7-8,14-15,18H2,1H3,(H,29,34)/t27-/m0/s1
• InChIKey: BJXILRAXVBVAQI-MHZLTWQESA-N
• XLogP: 5.09
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 92738655) is (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is C[C@@]1(C(=O)NC2CCCCCC2)Cn2nc(-c3ccco3)cc2C(=O)N1CCc1ccc(Cl)cc1.

What is the InChIKey of (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The InChIKey is BJXILRAXVBVAQI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-27(26(34)29-21-7-4-2-3-5-8-21)18-32-23(17-22(30-32)24-9-6-16-35-24)25(33)31(27)15-14-19-10-12-20(28)13-11-19/h6,9-13,16-17,21H,2-5,7-8,14-15,18H2,1H3,(H,29,34)/t27-/m0/s1.

What are the key properties of (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

(6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[2-(4-chlorophenyl)ethyl]-N-cycloheptyl-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 92738655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).