[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate

C25H26ClN3O3 — CID 40777761

About [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate

[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 40777761) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
• PubChem CID: 40777761
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(-c4ccc(C)c(Cl)c4)c3C)C2)cc1
• InChI: InChI=1S/C25H26ClN3O3/c1-15-5-9-20(14-23(15)26)29-17(3)24(16(2)28-29)18-6-10-22(13-18)32-25(30)27-19-7-11-21(31-4)12-8-19/h5-12,14,18,22H,13H2,1-4H3,(H,27,30)/t18-,22+/m0/s1
• InChIKey: BKIFOSBSTBQDJV-PGRDOPGGSA-N
• XLogP: 6.12
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	6.12
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 [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?

The IUPAC name of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate (CID 40777761) is [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?

The canonical SMILES for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(-c4ccc(C)c(Cl)c4)c3C)C2)cc1.

What is the InChIKey of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?

The InChIKey is BKIFOSBSTBQDJV-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-15-5-9-20(14-23(15)26)29-17(3)24(16(2)28-29)18-6-10-22(13-18)32-25(30)27-19-7-11-21(31-4)12-8-19/h5-12,14,18,22H,13H2,1-4H3,(H,27,30)/t18-,22+/m0/s1.

What are the key properties of [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?

[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 451.95 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 40777761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).