3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

C29H29FN2O5S — CID 91886103

IUPAC3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOC1(c2ccc(F)cc2OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)CCOCC1
InChIInChI=1S/C29H29FN2O5S/c1-35-29(14-16-36-17-15-29)26-13-8-22(30)18-28(26)37-20-23-19-27(21-6-4-3-5-7-21)32(31-23)24-9-11-25(12-10-24)38(2,33)34/h3-13,18-19H,14-17,20H2,1-2H3
InChIKeySVNMZHDPWSXYCH-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.31
Rot. Bonds8

About 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (PubChem CID 91886103) has the molecular formula C29H29FN2O5S and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
PubChem CID91886103
Molecular FormulaC29H29FN2O5S
Molecular Weight536.63 g/mol
Exact Mass536.18
IUPAC Name3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCOC1(c2ccc(F)cc2OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)CCOCC1
InChIInChI=1S/C29H29FN2O5S/c1-35-29(14-16-36-17-15-29)26-13-8-22(30)18-28(26)37-20-23-19-27(21-6-4-3-5-7-21)32(31-23)24-9-11-25(12-10-24)38(2,33)34/h3-13,18-19H,14-17,20H2,1-2H3
InChIKeySVNMZHDPWSXYCH-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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (CID 91886103) is 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is COC1(c2ccc(F)cc2OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)CCOCC1.
What is the InChIKey of 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The InChIKey is SVNMZHDPWSXYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5S/c1-35-29(14-16-36-17-15-29)26-13-8-22(30)18-28(26)37-20-23-19-27(21-6-4-3-5-7-21)32(31-23)24-9-11-25(12-10-24)38(2,33)34/h3-13,18-19H,14-17,20H2,1-2H3.
What are the key properties of 3-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
3-[[5-fluoro-2-(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-[[5-fluoro-2-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 91886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).