1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate

C26H15F4N4O3- — CID 59201792

IUPAC1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C26H16F4N4O3/c27-21-4-2-1-3-19(21)18-10-9-17(13-20(18)26(28,29)30)24-31-23(33-37-24)16-7-5-15(6-8-16)14-34-12-11-22(32-34)25(35)36/h1-13H,14H2,(H,35,36)/p-1
InChIKeyOYMKHNHTBGFJCC-UHFFFAOYSA-M
MW507.42 g/mol
LogP4.84
Rot. Bonds6

About 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate

1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 59201792) has the molecular formula C26H15F4N4O3- and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
PubChem CID59201792
Molecular FormulaC26H15F4N4O3-
Molecular Weight507.42 g/mol
Exact Mass507.11
IUPAC Name1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C26H16F4N4O3/c27-21-4-2-1-3-19(21)18-10-9-17(13-20(18)26(28,29)30)24-31-23(33-37-24)16-7-5-15(6-8-16)14-34-12-11-22(32-34)25(35)36/h1-13H,14H2,(H,35,36)/p-1
InChIKeyOYMKHNHTBGFJCC-UHFFFAOYSA-M
XLogP4.84
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate (CID 59201792) is 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate is O=C([O-])c1ccn(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cc2)n1.
What is the InChIKey of 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is OYMKHNHTBGFJCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H16F4N4O3/c27-21-4-2-1-3-19(21)18-10-9-17(13-20(18)26(28,29)30)24-31-23(33-37-24)16-7-5-15(6-8-16)14-34-12-11-22(32-34)25(35)36/h1-13H,14H2,(H,35,36)/p-1.
What are the key properties of 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate?
1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 507.42 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 59201792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).