Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate

C₈H₁₁ClIN₃O₄S — CID 114172625

About Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate

Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate (PubChem CID 114172625) has the molecular formula C₈H₁₁ClIN₃O₄S and a molecular weight of 407.62 g/mol. Its IUPAC name is methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate.

Molecular Properties

• Compound Name: Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
• PubChem CID: 114172625
• Molecular Formula: C₈H₁₁ClIN₃O₄S
• Molecular Weight: 407.62 g/mol
• Exact Mass: 406.92
• IUPAC Name: methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
• SMILES: COC(=O)C(I)CNS(=O)(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C8H11ClIN3O4S/c1-13-7(5(9)3-11-13)18(15,16)12-4-6(10)8(14)17-2/h3,6,12H,4H2,1-2H3
• InChIKey: BWSMXWWWEBDCMP-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.62
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?

The IUPAC name of Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate (CID 114172625) is methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate.

What is the SMILES notation for Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?

The canonical SMILES for Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate is COC(=O)C(I)CNS(=O)(=O)c1c(Cl)cnn1C.

What is the InChIKey of Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?

The InChIKey is BWSMXWWWEBDCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O4S/c1-13-7(5(9)3-11-13)18(15,16)12-4-6(10)8(14)17-2/h3,6,12H,4H2,1-2H3.

What are the key properties of Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate?

Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate has a molecular weight of 407.62 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate is sourced from PubChem (CID 114172625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114172625 — identifiers, structure, computed properties (public domain)

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