(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide

C26H30ClN5O — CID 92892063

About (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide

(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 92892063) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 92892063
• Molecular Formula: C26H30ClN5O
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.21
• IUPAC Name: (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCC1=CCCCC1)[C@@H]1CCCN(c2nccn3nc(-c4cccc(Cl)c4)cc23)C1
• InChI: InChI=1S/C26H30ClN5O/c27-22-10-4-8-20(16-22)23-17-24-25(28-13-15-32(24)30-23)31-14-5-9-21(18-31)26(33)29-12-11-19-6-2-1-3-7-19/h4,6,8,10,13,15-17,21H,1-3,5,7,9,11-12,14,18H2,(H,29,33)/t21-/m1/s1
• InChIKey: IJBKOHZQSMLQRK-OAQYLSRUSA-N
• XLogP: 5.27
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide (CID 92892063) is (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide is O=C(NCCC1=CCCCC1)[C@@H]1CCCN(c2nccn3nc(-c4cccc(Cl)c4)cc23)C1.

What is the InChIKey of (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is IJBKOHZQSMLQRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30ClN5O/c27-22-10-4-8-20(16-22)23-17-24-25(28-13-15-32(24)30-23)31-14-5-9-21(18-31)26(33)29-12-11-19-6-2-1-3-7-19/h4,6,8,10,13,15-17,21H,1-3,5,7,9,11-12,14,18H2,(H,29,33)/t21-/m1/s1.

What are the key properties of (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?

(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92892063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).