1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole

C26H26N2O6S — CID 11202736

IUPAC1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole
SMILESCOc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6S/c1-31-24-15-21(16-25(32-2)26(24)33-3)34-17-19-14-23(18-8-6-5-7-9-18)28(27-19)20-10-12-22(13-11-20)35(4,29)30/h5-16H,17H2,1-4H3
InChIKeyFRPMTGJEKAAEEN-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.55
Rot. Bonds9

About 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole

1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole (PubChem CID 11202736) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole
PubChem CID11202736
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole
SMILESCOc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6S/c1-31-24-15-21(16-25(32-2)26(24)33-3)34-17-19-14-23(18-8-6-5-7-9-18)28(27-19)20-10-12-22(13-11-20)35(4,29)30/h5-16H,17H2,1-4H3
InChIKeyFRPMTGJEKAAEEN-UHFFFAOYSA-N
XLogP4.55
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole (CID 11202736) is 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole is COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole?
The InChIKey is FRPMTGJEKAAEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-31-24-15-21(16-25(32-2)26(24)33-3)34-17-19-14-23(18-8-6-5-7-9-18)28(27-19)20-10-12-22(13-11-20)35(4,29)30/h5-16H,17H2,1-4H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole?
1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole has a molecular weight of 494.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole is sourced from PubChem (CID 11202736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).