N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide

C28H35N5O — CID 46378454

About N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide (PubChem CID 46378454) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
• PubChem CID: 46378454
• Molecular Formula: C28H35N5O
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.28
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide
• SMILES: Cc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NCCC5=CCCCC5)CC4)n3n2)cc1
• InChI: InChI=1S/C28H35N5O/c1-20-8-10-23(11-9-20)25-19-26-30-21(2)18-27(33(26)31-25)32-16-13-24(14-17-32)28(34)29-15-12-22-6-4-3-5-7-22/h6,8-11,18-19,24H,3-5,7,12-17H2,1-2H3,(H,29,34)
• InChIKey: ZNVNAOXPYXEPKZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.24
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 N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide (CID 46378454) is N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide is Cc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NCCC5=CCCCC5)CC4)n3n2)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?

The InChIKey is ZNVNAOXPYXEPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-20-8-10-23(11-9-20)25-19-26-30-21(2)18-27(33(26)31-25)32-16-13-24(14-17-32)28(34)29-15-12-22-6-4-3-5-7-22/h6,8-11,18-19,24H,3-5,7,12-17H2,1-2H3,(H,29,34).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[5-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46378454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).