2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate

C24H33IN2O7S — CID 22281978

IUPAC2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate
SMILESCC(=O)OCCOc1nn(C)c(C(C(=O)OCC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I
InChIInChI=1S/C24H33IN2O7S/c1-15(2)14-34-23(29)21(35(30,31)18-10-8-17(9-11-18)24(4,5)6)20-19(25)22(26-27(20)7)33-13-12-32-16(3)28/h8-11,15,21H,12-14H2,1-7H3
InChIKeyNEVQXOCAAPTHLF-UHFFFAOYSA-N
MW620.51 g/mol
LogP3.98
Rot. Bonds10

About 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate

2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate (PubChem CID 22281978) has the molecular formula C24H33IN2O7S and a molecular weight of 620.51 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate
PubChem CID22281978
Molecular FormulaC24H33IN2O7S
Molecular Weight620.51 g/mol
Exact Mass620.11
IUPAC Name2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate
SMILESCC(=O)OCCOc1nn(C)c(C(C(=O)OCC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I
InChIInChI=1S/C24H33IN2O7S/c1-15(2)14-34-23(29)21(35(30,31)18-10-8-17(9-11-18)24(4,5)6)20-19(25)22(26-27(20)7)33-13-12-32-16(3)28/h8-11,15,21H,12-14H2,1-7H3
InChIKeyNEVQXOCAAPTHLF-UHFFFAOYSA-N
XLogP3.98
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate 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 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate?
The IUPAC name of 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate (CID 22281978) is 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate.
What is the SMILES notation for 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate?
The canonical SMILES for 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate is CC(=O)OCCOc1nn(C)c(C(C(=O)OCC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I.
What is the InChIKey of 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate?
The InChIKey is NEVQXOCAAPTHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33IN2O7S/c1-15(2)14-34-23(29)21(35(30,31)18-10-8-17(9-11-18)24(4,5)6)20-19(25)22(26-27(20)7)33-13-12-32-16(3)28/h8-11,15,21H,12-14H2,1-7H3.
What are the key properties of 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate?
2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate has a molecular weight of 620.51 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-(2-acetyloxyethoxy)-4-iodo-1-methylpyrazol-5-yl]-2-(4-tert-butylphenyl)sulfonylacetate is sourced from PubChem (CID 22281978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).