[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate

C22H17BrN2O5S — CID 4198157

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C22H17BrN2O5S/c1-14-8-10-17(11-9-14)31(27,28)20-15(2)24-25(16-6-4-3-5-7-16)21(20)30-22(26)18-12-13-19(23)29-18/h3-13H,1-2H3
InChIKeyORYNRCPEEPWXJK-UHFFFAOYSA-N
MW501.36 g/mol
LogP4.90
Rot. Bonds5

About [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 4198157) has the molecular formula C22H17BrN2O5S and a molecular weight of 501.36 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID4198157
Molecular FormulaC22H17BrN2O5S
Molecular Weight501.36 g/mol
Exact Mass500.00
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C22H17BrN2O5S/c1-14-8-10-17(11-9-14)31(27,28)20-15(2)24-25(16-6-4-3-5-7-16)21(20)30-22(26)18-12-13-19(23)29-18/h3-13H,1-2H3
InChIKeyORYNRCPEEPWXJK-UHFFFAOYSA-N
XLogP4.90
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 4198157) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The InChIKey is ORYNRCPEEPWXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5S/c1-14-8-10-17(11-9-14)31(27,28)20-15(2)24-25(16-6-4-3-5-7-16)21(20)30-22(26)18-12-13-19(23)29-18/h3-13H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 501.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4198157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).