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

C26H24N2O4S — CID 5063885

IUPAC[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
SMILESCc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H24N2O4S/c1-18-14-15-23(19(2)16-18)28-26(32-24(29)17-21-10-6-4-7-11-21)25(20(3)27-28)33(30,31)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3
InChIKeyCVJOJJSZFHBQCR-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.78
Rot. Bonds6

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

[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate (PubChem CID 5063885) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
PubChem CID5063885
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate
SMILESCc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H24N2O4S/c1-18-14-15-23(19(2)16-18)28-26(32-24(29)17-21-10-6-4-7-11-21)25(20(3)27-28)33(30,31)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3
InChIKeyCVJOJJSZFHBQCR-UHFFFAOYSA-N
XLogP4.78
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 3-phenylpropanoate
CID 3632887
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[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
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 116817945
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate?
The IUPAC name of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate (CID 5063885) is [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate?
The canonical SMILES for [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate is Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)Cc2ccccc2)c(C)c1.
What is the InChIKey of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate?
The InChIKey is CVJOJJSZFHBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-14-15-23(19(2)16-18)28-26(32-24(29)17-21-10-6-4-7-11-21)25(20(3)27-28)33(30,31)22-12-8-5-9-13-22/h4-16H,17H2,1-3H3.
What are the key properties of [4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate?
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] 2-phenylacetate has a molecular weight of 460.56 g/mol, XLogP of 4.78, 6 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] 2-phenylacetate is sourced from PubChem (CID 5063885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).