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

C24H33ClN2O4S — CID 54528043

IUPAC[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
SMILESCC(C)=C(C)c1c(Cl)ccc(C(=O)c2c(C)nn(CC(C)C)c2OS(=O)(=O)C(C)C)c1C
InChIInChI=1S/C24H33ClN2O4S/c1-13(2)12-27-24(31-32(29,30)15(5)6)22(18(9)26-27)23(28)19-10-11-20(25)21(17(19)8)16(7)14(3)4/h10-11,13,15H,12H2,1-9H3
InChIKeyYUMUPQKWBIALQH-UHFFFAOYSA-N
MW481.06 g/mol
LogP5.97
Rot. Bonds8

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

[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate (PubChem CID 54528043) 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]-3-methyl-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]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
PubChem CID54528043
Molecular FormulaC24H33ClN2O4S
Molecular Weight481.06 g/mol
Exact Mass480.18
IUPAC Name[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate
SMILESCC(C)=C(C)c1c(Cl)ccc(C(=O)c2c(C)nn(CC(C)C)c2OS(=O)(=O)C(C)C)c1C
InChIInChI=1S/C24H33ClN2O4S/c1-13(2)12-27-24(31-32(29,30)15(5)6)22(18(9)26-27)23(28)19-10-11-20(25)21(17(19)8)16(7)14(3)4/h10-11,13,15H,12H2,1-9H3
InChIKeyYUMUPQKWBIALQH-UHFFFAOYSA-N
XLogP5.97
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-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]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate (CID 54528043) is [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-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]-3-methyl-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]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate is CC(C)=C(C)c1c(Cl)ccc(C(=O)c2c(C)nn(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]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate?
The InChIKey is YUMUPQKWBIALQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O4S/c1-13(2)12-27-24(31-32(29,30)15(5)6)22(18(9)26-27)23(28)19-10-11-20(25)21(17(19)8)16(7)14(3)4/h10-11,13,15H,12H2,1-9H3.
What are the key properties of [4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate?
[4-[4-chloro-2-methyl-3-(3-methylbut-2-en-2-yl)benzoyl]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate has a molecular weight of 481.06 g/mol, XLogP of 5.97, 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]-3-methyl-1-(2-methylpropyl)pyrazol-5-yl] propane-2-sulfonate is sourced from PubChem (CID 54528043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).