N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C27H28N4O4 — CID 55723831

About N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 55723831) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
• PubChem CID: 55723831
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
• SMILES: Cc1cc(C)n(-c2ccc(CCNC(=O)c3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cc2)n1
• InChI: InChI=1S/C27H28N4O4/c1-17-14-18(2)31(29-17)21-8-5-19(6-9-21)11-12-28-25(32)20-7-10-23-24(15-20)27(34)30(26(23)33)16-22-4-3-13-35-22/h5-10,14-15,22H,3-4,11-13,16H2,1-2H3,(H,28,32)
• InChIKey: CCYVPMQRDUUCQD-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

The IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 55723831) is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

What is the SMILES notation for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

The canonical SMILES for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is Cc1cc(C)n(-c2ccc(CCNC(=O)c3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cc2)n1.

What is the InChIKey of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

The InChIKey is CCYVPMQRDUUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-14-18(2)31(29-17)21-8-5-19(6-9-21)11-12-28-25(32)20-7-10-23-24(15-20)27(34)30(26(23)33)16-22-4-3-13-35-22/h5-10,14-15,22H,3-4,11-13,16H2,1-2H3,(H,28,32).

What are the key properties of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55723831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).