(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C29H25N3O3 — CID 124718100

About (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124718100) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 124718100
• Molecular Formula: C29H25N3O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.19
• IUPAC Name: (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H25N3O3/c33-27(18-31-28(34)23-12-6-7-13-24(23)29(31)35)32-26(20-9-2-1-3-10-20)17-25(30-32)22-15-14-19-8-4-5-11-21(19)16-22/h1-11,14-16,23-24,26H,12-13,17-18H2/t23-,24-,26+/m1/s1
• InChIKey: ATYURKFUQFCKKA-MZKUHISZSA-N
• XLogP: 4.47
• TPSA: 70.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 124718100) is (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1.

What is the InChIKey of (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is ATYURKFUQFCKKA-MZKUHISZSA-N. The full InChI is InChI=1S/C29H25N3O3/c33-27(18-31-28(34)23-12-6-7-13-24(23)29(31)35)32-26(20-9-2-1-3-10-20)17-25(30-32)22-15-14-19-8-4-5-11-21(19)16-22/h1-11,14-16,23-24,26H,12-13,17-18H2/t23-,24-,26+/m1/s1.

What are the key properties of (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 463.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124718100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).