3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

C25H24N2O5S — CID 11374699

IUPAC3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C25H24N2O5S/c1-30-24-14-11-21(16-25(24)31-2)32-17-19-15-23(18-7-5-4-6-8-18)27(26-19)20-9-12-22(13-10-20)33(3,28)29/h4-16H,17H2,1-3H3
InChIKeyJRCSJLWBWPGQBW-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.54
Rot. Bonds8

About 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (PubChem CID 11374699) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
PubChem CID11374699
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C25H24N2O5S/c1-30-24-14-11-21(16-25(24)31-2)32-17-19-15-23(18-7-5-4-6-8-18)27(26-19)20-9-12-22(13-10-20)33(3,28)29/h4-16H,17H2,1-3H3
InChIKeyJRCSJLWBWPGQBW-UHFFFAOYSA-N
XLogP4.54
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (CID 11374699) is 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is COc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The InChIKey is JRCSJLWBWPGQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-30-24-14-11-21(16-25(24)31-2)32-17-19-15-23(18-7-5-4-6-8-18)27(26-19)20-9-12-22(13-10-20)33(3,28)29/h4-16H,17H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole has a molecular weight of 464.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11374699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).