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

C24H34N2O6S2 — CID 54223346

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

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate (PubChem CID 54223346) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
• PubChem CID: 54223346
• Molecular Formula: C24H34N2O6S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.19
• IUPAC Name: [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C
• InChI: InChI=1S/C24H34N2O6S2/c1-9-12-34(30,31)32-24-20(13-25-26(24)14-15(2)3)23(27)19-10-11-21(33(8,28)29)22(18(19)7)17(6)16(4)5/h10-11,13,15H,9,12,14H2,1-8H3
• InChIKey: QEDPJRFQJGLYJE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 112.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate (CID 54223346) is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate.

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

The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C.

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

The InChIKey is QEDPJRFQJGLYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6S2/c1-9-12-34(30,31)32-24-20(13-25-26(24)14-15(2)3)23(27)19-10-11-21(33(8,28)29)22(18(19)7)17(6)16(4)5/h10-11,13,15H,9,12,14H2,1-8H3.

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

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate has a molecular weight of 510.68 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate is sourced from PubChem (CID 54223346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).