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

C25H22N2O4S — CID 4148572

IUPAC[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
SMILESCc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H22N2O4S/c1-17-14-15-22(18(2)16-17)27-24(31-25(28)20-10-6-4-7-11-20)23(19(3)26-27)32(29,30)21-12-8-5-9-13-21/h4-16H,1-3H3
InChIKeyUFXILJPQWWZDQU-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.85
Rot. Bonds5

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

[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate (PubChem CID 4148572) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
PubChem CID4148572
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
SMILESCc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H22N2O4S/c1-17-14-15-22(18(2)16-17)27-24(31-25(28)20-10-6-4-7-11-20)23(19(3)26-27)32(29,30)21-12-8-5-9-13-21/h4-16H,1-3H3
InChIKeyUFXILJPQWWZDQU-UHFFFAOYSA-N
XLogP4.85
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
CID 5063885
[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
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
CID 3538110
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-methoxybenzoate
CID 3286723
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
CID 42727334

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate?
The IUPAC name of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate (CID 4148572) is [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate?
The canonical SMILES for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate is Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate?
The InChIKey is UFXILJPQWWZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-17-14-15-22(18(2)16-17)27-24(31-25(28)20-10-6-4-7-11-20)23(19(3)26-27)32(29,30)21-12-8-5-9-13-21/h4-16H,1-3H3.
What are the key properties of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate?
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate has a molecular weight of 446.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate is sourced from PubChem (CID 4148572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).