4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate

C20H18N2O6S — CID 50907965

IUPAC4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OC)nn(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N2O6S/c1-3-28-19(23)16-17(20(24)27-2)21-22(14-10-6-4-7-11-14)18(16)29(25,26)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyBKEHEMFKYVDXJR-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.67
Rot. Bonds6

About 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate

4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate (PubChem CID 50907965) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
PubChem CID50907965
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OC)nn(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N2O6S/c1-3-28-19(23)16-17(20(24)27-2)21-22(14-10-6-4-7-11-14)18(16)29(25,26)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyBKEHEMFKYVDXJR-UHFFFAOYSA-N
XLogP2.67
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 5-[(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 5065328
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
CID 134094759
ethyl 3-acetyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-phenylpyrazole-4-carboxylate
CID 134910091
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate (CID 50907965) is 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OC)nn(-c2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate?
The InChIKey is BKEHEMFKYVDXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-28-19(23)16-17(20(24)27-2)21-22(14-10-6-4-7-11-14)18(16)29(25,26)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3.
What are the key properties of 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate?
4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate has a molecular weight of 414.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 3-O-methyl 5-(benzenesulfonyl)-1-phenylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 50907965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).