3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H24N4O3 — CID 131988622

About 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 131988622) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 131988622
• Molecular Formula: C23H24N4O3
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.18
• IUPAC Name: 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C#Cc1cnn(CCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C23H24N4O3/c1-2-16-13-24-26(14-16)12-5-3-4-7-17-8-6-9-18-19(17)15-27(23(18)30)20-10-11-21(28)25-22(20)29/h1,6,8-9,13-14,20H,3-5,7,10-12,15H2,(H,25,28,29)
• InChIKey: FNRQBCVCCFHTBD-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 131988622) is 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1cnn(CCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FNRQBCVCCFHTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-16-13-24-26(14-16)12-5-3-4-7-17-8-6-9-18-19(17)15-27(23(18)30)20-10-11-21(28)25-22(20)29/h1,6,8-9,13-14,20H,3-5,7,10-12,15H2,(H,25,28,29).

What are the key properties of 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 131988622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).