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

C24H21FN2O4S — CID 11259519

IUPAC3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C24H21FN2O4S/c1-30-21-12-18(25)13-22(15-21)31-16-19-14-24(17-6-4-3-5-7-17)27(26-19)20-8-10-23(11-9-20)32(2,28)29/h3-15H,16H2,1-2H3
InChIKeyVZFWOGVRKBWPKJ-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.67
Rot. Bonds7

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

3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (PubChem CID 11259519) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
PubChem CID11259519
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C24H21FN2O4S/c1-30-21-12-18(25)13-22(15-21)31-16-19-14-24(17-6-4-3-5-7-17)27(26-19)20-8-10-23(11-9-20)32(2,28)29/h3-15H,16H2,1-2H3
InChIKeyVZFWOGVRKBWPKJ-UHFFFAOYSA-N
XLogP4.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (CID 11259519) is 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1.
What is the InChIKey of 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The InChIKey is VZFWOGVRKBWPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-30-21-12-18(25)13-22(15-21)31-16-19-14-24(17-6-4-3-5-7-17)27(26-19)20-8-10-23(11-9-20)32(2,28)29/h3-15H,16H2,1-2H3.
What are the key properties of 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole has a molecular weight of 452.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-methoxyphenoxy)methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11259519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).