[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate

C20H21BrN2O5S — CID 3244627

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C20H21BrN2O5S/c1-12-6-8-14(9-7-12)29(25,26)17-13(2)22-23(20(3,4)5)18(17)28-19(24)15-10-11-16(21)27-15/h6-11H,1-5H3
InChIKeyXMEVUUZKLFVKQD-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.66
Rot. Bonds4

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 3244627) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID3244627
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C20H21BrN2O5S/c1-12-6-8-14(9-7-12)29(25,26)17-13(2)22-23(20(3,4)5)18(17)28-19(24)15-10-11-16(21)27-15/h6-11H,1-5H3
InChIKeyXMEVUUZKLFVKQD-UHFFFAOYSA-N
XLogP4.66
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-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 [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 3244627) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The InChIKey is XMEVUUZKLFVKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-12-6-8-14(9-7-12)29(25,26)17-13(2)22-23(20(3,4)5)18(17)28-19(24)15-10-11-16(21)27-15/h6-11H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 481.37 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 3244627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).