N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C21H24N4O3 — CID 99716314

About N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 99716314) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 99716314
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: CCN(C(=O)c1nn(-c2ccccc2)c2c1CCCCC2)[C@@H]1CC(=O)NC1=O
• InChI: InChI=1S/C21H24N4O3/c1-2-24(17-13-18(26)22-20(17)27)21(28)19-15-11-7-4-8-12-16(15)25(23-19)14-9-5-3-6-10-14/h3,5-6,9-10,17H,2,4,7-8,11-13H2,1H3,(H,22,26,27)/t17-/m1/s1
• InChIKey: YIATYCIDLIYWLG-QGZVFWFLSA-N
• XLogP: 2.02
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 99716314) is N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CCN(C(=O)c1nn(-c2ccccc2)c2c1CCCCC2)[C@@H]1CC(=O)NC1=O.

What is the InChIKey of N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is YIATYCIDLIYWLG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-24(17-13-18(26)22-20(17)27)21(28)19-15-11-7-4-8-12-16(15)25(23-19)14-9-5-3-6-10-14/h3,5-6,9-10,17H,2,4,7-8,11-13H2,1H3,(H,22,26,27)/t17-/m1/s1.

What are the key properties of N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 99716314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).