1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone

C27H32ClN3O3 — CID 46030406

About 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone

1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone (PubChem CID 46030406) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone
• PubChem CID: 46030406
• Molecular Formula: C27H32ClN3O3
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.21
• IUPAC Name: 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone
• SMILES: C=CCN(CC(=O)N1N=C(c2ccccc2Cl)CC1c1cc(OC)ccc1OC)C1CCCC1
• InChI: InChI=1S/C27H32ClN3O3/c1-4-15-30(19-9-5-6-10-19)18-27(32)31-25(22-16-20(33-2)13-14-26(22)34-3)17-24(29-31)21-11-7-8-12-23(21)28/h4,7-8,11-14,16,19,25H,1,5-6,9-10,15,17-18H2,2-3H3
• InChIKey: JPVDFUBMTUVFGY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
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 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone?

The IUPAC name of 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone (CID 46030406) is 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone.

What is the SMILES notation for 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone?

The canonical SMILES for 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone is C=CCN(CC(=O)N1N=C(c2ccccc2Cl)CC1c1cc(OC)ccc1OC)C1CCCC1.

What is the InChIKey of 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone?

The InChIKey is JPVDFUBMTUVFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-4-15-30(19-9-5-6-10-19)18-27(32)31-25(22-16-20(33-2)13-14-26(22)34-3)17-24(29-31)21-11-7-8-12-23(21)28/h4,7-8,11-14,16,19,25H,1,5-6,9-10,15,17-18H2,2-3H3.

What are the key properties of 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone?

1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone has a molecular weight of 482.02 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone is sourced from PubChem (CID 46030406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).