4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine

C23H23BrClN3 — CID 74736571

About 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine

4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 74736571) has the molecular formula C23H23BrClN3 and a molecular weight of 456.82 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

• Compound Name: 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine
• PubChem CID: 74736571
• Molecular Formula: C23H23BrClN3
• Molecular Weight: 456.82 g/mol
• Exact Mass: 455.08
• IUPAC Name: 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine
• SMILES: Cc1nn(-c2cccc(Br)c2)c(C)c1C1C=CC(NCc2cccc(Cl)c2)C1
• InChI: InChI=1S/C23H23BrClN3/c1-15-23(16(2)28(27-15)22-8-4-6-19(24)13-22)18-9-10-21(12-18)26-14-17-5-3-7-20(25)11-17/h3-11,13,18,21,26H,12,14H2,1-2H3
• InChIKey: CNGNHJGDALEFMO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.82
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine?

The IUPAC name of 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine (CID 74736571) is 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine.

What is the SMILES notation for 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine?

The canonical SMILES for 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine is Cc1nn(-c2cccc(Br)c2)c(C)c1C1C=CC(NCc2cccc(Cl)c2)C1.

What is the InChIKey of 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine?

The InChIKey is CNGNHJGDALEFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN3/c1-15-23(16(2)28(27-15)22-8-4-6-19(24)13-22)18-9-10-21(12-18)26-14-17-5-3-7-20(25)11-17/h3-11,13,18,21,26H,12,14H2,1-2H3.

What are the key properties of 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine?

4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 456.82 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 74736571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).