3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

C29H29FN2O5S — CID 10459826

IUPAC3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O5S/c1-35-29(12-14-36-15-13-29)22-16-23(30)18-26(17-22)37-20-24-19-28(21-6-4-3-5-7-21)32(31-24)25-8-10-27(11-9-25)38(2,33)34/h3-11,16-19H,12-15,20H2,1-2H3
InChIKeyWSCRVCJAJAXULJ-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.31
Rot. Bonds8

About 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (PubChem CID 10459826) has the molecular formula C29H29FN2O5S and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
PubChem CID10459826
Molecular FormulaC29H29FN2O5S
Molecular Weight536.63 g/mol
Exact Mass536.18
IUPAC Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O5S/c1-35-29(12-14-36-15-13-29)22-16-23(30)18-26(17-22)37-20-24-19-28(21-6-4-3-5-7-21)32(31-24)25-8-10-27(11-9-25)38(2,33)34/h3-11,16-19H,12-15,20H2,1-2H3
InChIKeyWSCRVCJAJAXULJ-UHFFFAOYSA-N
XLogP5.31
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
1-(4-methanesulfonylphenyl)-3-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15c)
CID 118855477
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole
CID 11156027
1-(4-Methylsulfonylphenyl)-5-phenyl-3-[(3,4,5-trimethoxyphenoxy)methyl]pyrazole
CID 11202736
3-[(3-ethoxy)phenoxymethyl]-1-(4-methanesulfonylphenyl)-5-phenyl-1H-pyrazole
CID 11213050
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-trifluoromethoxyphenyl)-3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11261258
1-(4-methanesulfonylphenyl)-3-[(3-nitro)phenoxymethyl]-5-phenyl-1H-pyrazole
CID 11282341
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(4-methylphenyl)-5-phenyl-1H-pyrazole
CID 11317417
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(3,4-dimethylphenyl)-5-phenyl-1H-pyrazole
CID 11329239

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (CID 10459826) is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1.
What is the InChIKey of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The InChIKey is WSCRVCJAJAXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5S/c1-35-29(12-14-36-15-13-29)22-16-23(30)18-26(17-22)37-20-24-19-28(21-6-4-3-5-7-21)32(31-24)25-8-10-27(11-9-25)38(2,33)34/h3-11,16-19H,12-15,20H2,1-2H3.
What are the key properties of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole has a molecular weight of 536.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 10459826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).