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

C24H33ClN2O4S — CID 54358031

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

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] butane-2-sulfonate (PubChem CID 54358031) has the molecular formula C24H33ClN2O4S and a molecular weight of 481.06 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] butane-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] butane-2-sulfonate
• PubChem CID: 54358031
• Molecular Formula: C24H33ClN2O4S
• Molecular Weight: 481.06 g/mol
• Exact Mass: 480.18
• IUPAC Name: [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] butane-2-sulfonate
• SMILES: CCC(C)S(=O)(=O)Oc1c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)cnn1CC(C)C
• InChI: InChI=1S/C24H33ClN2O4S/c1-9-16(6)32(29,30)31-24-20(12-26-27(24)13-14(2)3)23(28)19-10-11-21(25)22(18(19)8)17(7)15(4)5/h10-12,14,16H,9,13H2,1-8H3
• InChIKey: UKMQCDGNCWAANA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 78.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.06
LogP ≤ 5	6.05
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] butane-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] butane-2-sulfonate (CID 54358031) is [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] butane-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] butane-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] butane-2-sulfonate is CCC(C)S(=O)(=O)Oc1c(C(=O)c2ccc(Cl)c(C(C)=C(C)C)c2C)cnn1CC(C)C.

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

The InChIKey is UKMQCDGNCWAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O4S/c1-9-16(6)32(29,30)31-24-20(12-26-27(24)13-14(2)3)23(28)19-10-11-21(25)22(18(19)8)17(7)15(4)5/h10-12,14,16H,9,13H2,1-8H3.

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] butane-2-sulfonate?

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-1-(2-methylpropyl)pyrazol-5-yl] butane-2-sulfonate has a molecular weight of 481.06 g/mol, XLogP of 6.05, 9 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] butane-2-sulfonate is sourced from PubChem (CID 54358031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).