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

C21H15BrN2O5S — CID 5098717

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H15BrN2O5S/c1-14-19(30(26,27)16-10-6-3-7-11-16)20(24(23-14)15-8-4-2-5-9-15)29-21(25)17-12-13-18(22)28-17/h2-13H,1H3
InChIKeyWYPIDYGDWFFQSS-UHFFFAOYSA-N
MW487.33 g/mol
LogP4.59
Rot. Bonds5

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

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 5098717) has the molecular formula C21H15BrN2O5S and a molecular weight of 487.33 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID5098717
Molecular FormulaC21H15BrN2O5S
Molecular Weight487.33 g/mol
Exact Mass485.99
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H15BrN2O5S/c1-14-19(30(26,27)16-10-6-3-7-11-16)20(24(23-14)15-8-4-2-5-9-15)29-21(25)17-12-13-18(22)28-17/h2-13H,1H3
InChIKeyWYPIDYGDWFFQSS-UHFFFAOYSA-N
XLogP4.59
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
CID 5223275
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
CID 5063885
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 5098717) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The InChIKey is WYPIDYGDWFFQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O5S/c1-14-19(30(26,27)16-10-6-3-7-11-16)20(24(23-14)15-8-4-2-5-9-15)29-21(25)17-12-13-18(22)28-17/h2-13H,1H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 487.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 5098717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).