[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate

C27H26N2O6S — CID 3499110

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C27H26N2O6S/c1-18-10-13-22(14-11-18)36(31,32)26-19(2)28-29(21-8-6-5-7-9-21)27(26)35-25(30)17-20-12-15-23(33-3)24(16-20)34-4/h5-16H,17H2,1-4H3
InChIKeyVOJXDFIASYLOAV-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.49
Rot. Bonds8

About [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 3499110) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID3499110
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2-c2ccccc2)cc1OC
InChIInChI=1S/C27H26N2O6S/c1-18-10-13-22(14-11-18)36(31,32)26-19(2)28-29(21-8-6-5-7-9-21)27(26)35-25(30)17-20-12-15-23(33-3)24(16-20)34-4/h5-16H,17H2,1-4H3
InChIKeyVOJXDFIASYLOAV-UHFFFAOYSA-N
XLogP4.49
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate (CID 3499110) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2c(S(=O)(=O)c3ccc(C)cc3)c(C)nn2-c2ccccc2)cc1OC.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is VOJXDFIASYLOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-18-10-13-22(14-11-18)36(31,32)26-19(2)28-29(21-8-6-5-7-9-21)27(26)35-25(30)17-20-12-15-23(33-3)24(16-20)34-4/h5-16H,17H2,1-4H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 506.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 3499110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).