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

C26H16F4N4O3 — CID 24960940

IUPAC1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
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)
InChIKeyOYMKHNHTBGFJCC-UHFFFAOYSA-N
MW508.43 g/mol
LogP6.17
Rot. Bonds6

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

1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 24960940) has the molecular formula C26H16F4N4O3 and a molecular weight of 508.43 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-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID24960940
Molecular FormulaC26H16F4N4O3
Molecular Weight508.43 g/mol
Exact Mass508.12
IUPAC Name1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
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)
InChIKeyOYMKHNHTBGFJCC-UHFFFAOYSA-N
XLogP6.17
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (CID 24960940) is 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid 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-carboxylic acid?
The InChIKey is OYMKHNHTBGFJCC-UHFFFAOYSA-N. 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).
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-carboxylic acid?
1-[[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 508.43 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-carboxylic acid is sourced from PubChem (CID 24960940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).