[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate

C23H31ClN2O4S — CID 54474258

About [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate (PubChem CID 54474258) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate.

Molecular Properties

• Compound Name: [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
• PubChem CID: 54474258
• Molecular Formula: C23H31ClN2O4S
• Molecular Weight: 467.03 g/mol
• Exact Mass: 466.17
• IUPAC Name: [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
• SMILES: CC(C)=C(C)c1c(Cl)ccc(C(=O)c2cnn(CC(C)C)c2OS(=O)(=O)C(C)C)c1C
• InChI: InChI=1S/C23H31ClN2O4S/c1-13(2)12-26-23(30-31(28,29)15(5)6)19(11-25-26)22(27)18-9-10-20(24)21(17(18)8)16(7)14(3)4/h9-11,13,15H,12H2,1-8H3
• InChIKey: XKLAXCIOFYRTSO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate?

The IUPAC name of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate (CID 54474258) is [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate.

What is the SMILES notation for [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate?

The canonical SMILES for [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate is CC(C)=C(C)c1c(Cl)ccc(C(=O)c2cnn(CC(C)C)c2OS(=O)(=O)C(C)C)c1C.

What is the InChIKey of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate?

The InChIKey is XKLAXCIOFYRTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-13(2)12-26-23(30-31(28,29)15(5)6)19(11-25-26)22(27)18-9-10-20(24)21(17(18)8)16(7)14(3)4/h9-11,13,15H,12H2,1-8H3.

What are the key properties of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate?

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate has a molecular weight of 467.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate is sourced from PubChem (CID 54474258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).