dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate

C19H24N2O7S — CID 102153099

IUPACdimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CCC(C)C)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C19H24N2O7S/c1-12(2)10-11-21-17(15(18(22)26-4)16(20-21)19(23)27-5)28-29(24,25)14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKeyMMSZOCOEQRVUIT-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.58
Rot. Bonds8

About dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate

dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate (PubChem CID 102153099) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate
PubChem CID102153099
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Namedimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CCC(C)C)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C19H24N2O7S/c1-12(2)10-11-21-17(15(18(22)26-4)16(20-21)19(23)27-5)28-29(24,25)14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKeyMMSZOCOEQRVUIT-UHFFFAOYSA-N
XLogP2.58
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate (CID 102153099) is dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate is COC(=O)c1nn(CCC(C)C)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate?
The InChIKey is MMSZOCOEQRVUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7S/c1-12(2)10-11-21-17(15(18(22)26-4)16(20-21)19(23)27-5)28-29(24,25)14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3.
What are the key properties of dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate?
dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate has a molecular weight of 424.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-methylbutyl)-5-(4-methylphenyl)sulfonyloxypyrazole-3,4-dicarboxylate is sourced from PubChem (CID 102153099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).