N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide

C21H25ClN4OS — CID 46269623

About N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide

N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide (PubChem CID 46269623) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 46269623
• Molecular Formula: C21H25ClN4OS
• Molecular Weight: 416.98 g/mol
• Exact Mass: 416.14
• IUPAC Name: N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide
• SMILES: CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1C
• InChI: InChI=1S/C21H25ClN4OS/c1-4-5-6-7-19-14(2)25-26(15(19)3)21-24-18(13-28-21)12-20(27)23-17-10-8-16(22)9-11-17/h8-11,13H,4-7,12H2,1-3H3,(H,23,27)
• InChIKey: VEBHHYHQTICOFD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.98
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide (CID 46269623) is N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide is CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1C.

What is the InChIKey of N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?

The InChIKey is VEBHHYHQTICOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-4-5-6-7-19-14(2)25-26(15(19)3)21-24-18(13-28-21)12-20(27)23-17-10-8-16(22)9-11-17/h8-11,13H,4-7,12H2,1-3H3,(H,23,27).

What are the key properties of N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide?

N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 416.98 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-(3,5-dimethyl-4-pentylpyrazol-1-yl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46269623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).