3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole

C29H26F4N2O4 — CID 11261258

IUPAC3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(OC(F)(F)F)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H26F4N2O4/c1-36-28(11-13-37-14-12-28)21-15-22(30)17-26(16-21)38-19-23-18-27(20-5-3-2-4-6-20)35(34-23)24-7-9-25(10-8-24)39-29(31,32)33/h2-10,15-18H,11-14,19H2,1H3
InChIKeyYZIJAVCWPFPPRX-UHFFFAOYSA-N
MW542.53 g/mol
LogP6.81
Rot. Bonds8

About 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole

3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 11261258) has the molecular formula C29H26F4N2O4 and a molecular weight of 542.53 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
PubChem CID11261258
Molecular FormulaC29H26F4N2O4
Molecular Weight542.53 g/mol
Exact Mass542.18
IUPAC Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(OC(F)(F)F)cc4)n3)c2)CCOCC1
InChIInChI=1S/C29H26F4N2O4/c1-36-28(11-13-37-14-12-28)21-15-22(30)17-26(16-21)38-19-23-18-27(20-5-3-2-4-6-20)35(34-23)24-7-9-25(10-8-24)39-29(31,32)33/h2-10,15-18H,11-14,19H2,1H3
InChIKeyYZIJAVCWPFPPRX-UHFFFAOYSA-N
XLogP6.81
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.81
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-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole (CID 11261258) is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(OC(F)(F)F)cc4)n3)c2)CCOCC1.
What is the InChIKey of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is YZIJAVCWPFPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O4/c1-36-28(11-13-37-14-12-28)21-15-22(30)17-26(16-21)38-19-23-18-27(20-5-3-2-4-6-20)35(34-23)24-7-9-25(10-8-24)39-29(31,32)33/h2-10,15-18H,11-14,19H2,1H3.
What are the key properties of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole?
3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 542.53 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 11261258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).