(7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C26H28ClFN6O2 — CID 122650986

About (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

(7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122650986) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 122650986
• Molecular Formula: C26H28ClFN6O2
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.19
• IUPAC Name: (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc(N3CCCCC3)cc1)C[C@H]2CF
• InChI: InChI=1S/C26H28ClFN6O2/c27-18-6-4-5-17(13-18)24-23(25(29)35)22-16-33(15-21(14-28)34(22)31-24)26(36)30-19-7-9-20(10-8-19)32-11-2-1-3-12-32/h4-10,13,21H,1-3,11-12,14-16H2,(H2,29,35)(H,30,36)/t21-/m1/s1
• InChIKey: WNLZPARKGCOLQJ-OAQYLSRUSA-N
• XLogP: 4.85
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122650986) is (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc(N3CCCCC3)cc1)C[C@H]2CF.

What is the InChIKey of (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is WNLZPARKGCOLQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c27-18-6-4-5-17(13-18)24-23(25(29)35)22-16-33(15-21(14-28)34(22)31-24)26(36)30-19-7-9-20(10-8-19)32-11-2-1-3-12-32/h4-10,13,21H,1-3,11-12,14-16H2,(H2,29,35)(H,30,36)/t21-/m1/s1.

What are the key properties of (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

(7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 511.00 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-(3-chlorophenyl)-7-(fluoromethyl)-5-N-(4-piperidin-1-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122650986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).