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

C25H24N2O4S — CID 11213050

IUPAC3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C25H24N2O4S/c1-3-30-22-10-7-11-23(17-22)31-18-20-16-25(19-8-5-4-6-9-19)27(26-20)21-12-14-24(15-13-21)32(2,28)29/h4-17H,3,18H2,1-2H3
InChIKeyDPIMRAGJKILGHH-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.92
Rot. Bonds8

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

3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (PubChem CID 11213050) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
PubChem CID11213050
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C25H24N2O4S/c1-3-30-22-10-7-11-23(17-22)31-18-20-16-25(19-8-5-4-6-9-19)27(26-20)21-12-14-24(15-13-21)32(2,28)29/h4-17H,3,18H2,1-2H3
InChIKeyDPIMRAGJKILGHH-UHFFFAOYSA-N
XLogP4.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
3-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
CID 10459826
1-(4-methanesulfonylphenyl)-3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15c)
CID 118855477
1-(4-Methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole
CID 11202736
1-(4-methanesulfonylphenyl)-3-[(3,5-dimethoxy)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11213438
1-(4-methanesulfonylphenyl)-3-[3-(4-morpholino)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11213988
3-[(3-Fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
CID 11259519
1-(4-methanesulfonylphenyl)-3-[(3-nitro)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11282341
1-(4-methanesulfonylphenyl)-3-[(3,4-dimethoxy)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11374699
1-(4-aminosulfonylphenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11398561
3-Fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile
CID 11430770
3-(1,3-Benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
CID 11487702

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (CID 11213050) is 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is CCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1.
What is the InChIKey of 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The InChIKey is DPIMRAGJKILGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-30-22-10-7-11-23(17-22)31-18-20-16-25(19-8-5-4-6-9-19)27(26-20)21-12-14-24(15-13-21)32(2,28)29/h4-17H,3,18H2,1-2H3.
What are the key properties of 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole has a molecular weight of 448.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11213050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).