[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate

C23H20N2O5S — CID 4092518

IUPAC[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccco2)c(C)c1
InChIInChI=1S/C23H20N2O5S/c1-15-11-12-19(16(2)14-15)25-22(30-23(26)20-10-7-13-29-20)21(17(3)24-25)31(27,28)18-8-5-4-6-9-18/h4-14H,1-3H3
InChIKeyBMAMQQZPDONMLE-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.44
Rot. Bonds5

About [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate

[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate (PubChem CID 4092518) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate
PubChem CID4092518
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccco2)c(C)c1
InChIInChI=1S/C23H20N2O5S/c1-15-11-12-19(16(2)14-15)25-22(30-23(26)20-10-7-13-29-20)21(17(3)24-25)31(27,28)18-8-5-4-6-9-18/h4-14H,1-3H3
InChIKeyBMAMQQZPDONMLE-UHFFFAOYSA-N
XLogP4.44
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate 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-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate (CID 4092518) is [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate is Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccco2)c(C)c1.
What is the InChIKey of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate?
The InChIKey is BMAMQQZPDONMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-15-11-12-19(16(2)14-15)25-22(30-23(26)20-10-7-13-29-20)21(17(3)24-25)31(27,28)18-8-5-4-6-9-18/h4-14H,1-3H3.
What are the key properties of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate?
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 4092518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).