2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide

C24H36ClN5O — CID 46079437

About 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide

2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide (PubChem CID 46079437) has the molecular formula C24H36ClN5O and a molecular weight of 446.04 g/mol. Its IUPAC name is 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
• PubChem CID: 46079437
• Molecular Formula: C24H36ClN5O
• Molecular Weight: 446.04 g/mol
• Exact Mass: 445.26
• IUPAC Name: 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
• SMILES: CCN1CCN(c2c(CN(CCC(C)C)C(=O)CCl)c(C)nn2-c2ccccc2)CC1
• InChI: InChI=1S/C24H36ClN5O/c1-5-27-13-15-28(16-14-27)24-22(18-29(23(31)17-25)12-11-19(2)3)20(4)26-30(24)21-9-7-6-8-10-21/h6-10,19H,5,11-18H2,1-4H3
• InChIKey: ILABCFHNCLJJAZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide (CID 46079437) is 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide is CCN1CCN(c2c(CN(CCC(C)C)C(=O)CCl)c(C)nn2-c2ccccc2)CC1.

What is the InChIKey of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide?

The InChIKey is ILABCFHNCLJJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN5O/c1-5-27-13-15-28(16-14-27)24-22(18-29(23(31)17-25)12-11-19(2)3)20(4)26-30(24)21-9-7-6-8-10-21/h6-10,19H,5,11-18H2,1-4H3.

What are the key properties of 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide?

2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide has a molecular weight of 446.04 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 46079437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).