2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C24H23Cl2N3O3 — CID 76870830

About 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 76870830) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
• PubChem CID: 76870830
• Molecular Formula: C24H23Cl2N3O3
• Molecular Weight: 472.37 g/mol
• Exact Mass: 471.11
• IUPAC Name: 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
• SMILES: Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=CC(=O)c1cccc(OCC(=O)N(C)C)c1
• InChI: InChI=1S/C24H23Cl2N3O3/c1-16-21(24(26)29(27-16)14-17-7-9-19(25)10-8-17)11-12-22(30)18-5-4-6-20(13-18)32-15-23(31)28(2)3/h4-13H,14-15H2,1-3H3
• InChIKey: KAFUNTFSJFEMSK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 76870830) is 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=CC(=O)c1cccc(OCC(=O)N(C)C)c1.

What is the InChIKey of 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?

The InChIKey is KAFUNTFSJFEMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3/c1-16-21(24(26)29(27-16)14-17-7-9-19(25)10-8-17)11-12-22(30)18-5-4-6-20(13-18)32-15-23(31)28(2)3/h4-13H,14-15H2,1-3H3.

What are the key properties of 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?

2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 472.37 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 76870830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).