2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline

C₁₃H₁₅BrClN₃OS — CID 81176081

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline (PubChem CID 81176081) has the molecular formula C₁₃H₁₅BrClN₃OS and a molecular weight of 376.71 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline.

Molecular Properties

• Compound Name: 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
• PubChem CID: 81176081
• Molecular Formula: C₁₃H₁₅BrClN₃OS
• Molecular Weight: 376.71 g/mol
• Exact Mass: 374.98
• IUPAC Name: 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
• SMILES: CCn1nc(C)c(Br)c1CS(=O)c1ccc(Cl)cc1N
• InChI: InChI=1S/C13H15BrClN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3
• InChIKey: MTNHQVXMRYKNOZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 60.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?

The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline (CID 81176081) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline.

What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?

The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline is CCn1nc(C)c(Br)c1CS(=O)c1ccc(Cl)cc1N.

What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?

The InChIKey is MTNHQVXMRYKNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3OS/c1-3-18-11(13(14)8(2)17-18)7-20(19)12-5-4-9(15)6-10(12)16/h4-6H,3,7,16H2,1-2H3.

What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline?

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline has a molecular weight of 376.71 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline is sourced from PubChem (CID 81176081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81176081 — identifiers, structure, computed properties (public domain)

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