5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole

C29H29FN2O5S — CID 23597556

IUPAC5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole
SMILESCOC1(c2cccc(OCc3cc(-c4ccc(F)cc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O5S/c1-35-29(14-16-36-17-15-29)22-4-3-5-26(18-22)37-20-24-19-28(21-6-8-23(30)9-7-21)32(31-24)25-10-12-27(13-11-25)38(2,33)34/h3-13,18-19H,14-17,20H2,1-2H3
InChIKeyZSDINMCYCYFTSN-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.31
Rot. Bonds8

About 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole

5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 23597556) has the molecular formula C29H29FN2O5S and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID23597556
Molecular FormulaC29H29FN2O5S
Molecular Weight536.63 g/mol
Exact Mass536.18
IUPAC Name5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole
SMILESCOC1(c2cccc(OCc3cc(-c4ccc(F)cc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O5S/c1-35-29(14-16-36-17-15-29)22-4-3-5-26(18-22)37-20-24-19-28(21-6-8-23(30)9-7-21)32(31-24)25-10-12-27(13-11-25)38(2,33)34/h3-13,18-19H,14-17,20H2,1-2H3
InChIKeyZSDINMCYCYFTSN-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 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole (CID 23597556) is 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole is COC1(c2cccc(OCc3cc(-c4ccc(F)cc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is ZSDINMCYCYFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5S/c1-35-29(14-16-36-17-15-29)22-4-3-5-26(18-22)37-20-24-19-28(21-6-8-23(30)9-7-21)32(31-24)25-10-12-27(13-11-25)38(2,33)34/h3-13,18-19H,14-17,20H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole?
5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole 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 5-(4-fluorophenyl)-3-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 23597556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).