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

C₁₀H₁₆ClN₃O₄S — CID 114172524

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

Methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 114172524) has the molecular formula C₁₀H₁₆ClN₃O₄S and a molecular weight of 309.78 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: Methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
• PubChem CID: 114172524
• Molecular Formula: C₁₀H₁₆ClN₃O₄S
• Molecular Weight: 309.78 g/mol
• Exact Mass: 309.06
• IUPAC Name: methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1c(Cl)cnn1C)C(C)C
• InChI: InChI=1S/C10H16ClN3O4S/c1-6(2)8(10(15)18-4)13-19(16,17)9-7(11)5-12-14(9)3/h5-6,8,13H,1-4H3
• InChIKey: YUFWNSPHAZIEEY-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.78
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of Methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate (CID 114172524) is methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate.

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

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

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

The InChIKey is YUFWNSPHAZIEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O4S/c1-6(2)8(10(15)18-4)13-19(16,17)9-7(11)5-12-14(9)3/h5-6,8,13H,1-4H3.

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

Methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 309.78 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 114172524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114172524 — identifiers, structure, computed properties (public domain)

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