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

C29H29FN2O3 — CID 11317417

IUPAC3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O3/c1-21-8-10-26(11-9-21)32-28(22-6-4-3-5-7-22)19-25(31-32)20-35-27-17-23(16-24(30)18-27)29(33-2)12-14-34-15-13-29/h3-11,16-19H,12-15,20H2,1-2H3
InChIKeyCKAGNYHIHXYZET-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.22
Rot. Bonds7

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

3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole (PubChem CID 11317417) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole
PubChem CID11317417
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O3/c1-21-8-10-26(11-9-21)32-28(22-6-4-3-5-7-22)19-25(31-32)20-35-27-17-23(16-24(30)18-27)29(33-2)12-14-34-15-13-29/h3-11,16-19H,12-15,20H2,1-2H3
InChIKeyCKAGNYHIHXYZET-UHFFFAOYSA-N
XLogP6.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole (CID 11317417) is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)cc4)n3)c2)CCOCC1.
What is the InChIKey of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole?
The InChIKey is CKAGNYHIHXYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-21-8-10-26(11-9-21)32-28(22-6-4-3-5-7-22)19-25(31-32)20-35-27-17-23(16-24(30)18-27)29(33-2)12-14-34-15-13-29/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-methylphenyl)-5-phenylpyrazole?
3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole has a molecular weight of 472.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-methylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11317417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).