5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C19H9ClF6N4O — CID 2808028

IUPAC5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C19H9ClF6N4O/c20-12-5-7-13(8-6-12)30-15(19(24,25)26)14(9-27-30)17-28-16(29-31-17)10-1-3-11(4-2-10)18(21,22)23/h1-9H
InChIKeyGROFOTGVAQGJSS-UHFFFAOYSA-N
MW458.75 g/mol
LogP6.28
Rot. Bonds3

About 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2808028) has the molecular formula C19H9ClF6N4O and a molecular weight of 458.75 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2808028
Molecular FormulaC19H9ClF6N4O
Molecular Weight458.75 g/mol
Exact Mass458.04
IUPAC Name5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C19H9ClF6N4O/c20-12-5-7-13(8-6-12)30-15(19(24,25)26)14(9-27-30)17-28-16(29-31-17)10-1-3-11(4-2-10)18(21,22)23/h1-9H
InChIKeyGROFOTGVAQGJSS-UHFFFAOYSA-N
XLogP6.28
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-chloro-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1472030
5-(1-methyl-5-propylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2807799
5-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 99130352
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
N-cyclohexyl-2-hydroxy-N-methyl-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 67464355
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 67459335
2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955629
6-(4-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889925
2-[(3R)-1-[(2S)-2-[4-[5-[1-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 50924898
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 2808028) is 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is GROFOTGVAQGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF6N4O/c20-12-5-7-13(8-6-12)30-15(19(24,25)26)14(9-27-30)17-28-16(29-31-17)10-1-3-11(4-2-10)18(21,22)23/h1-9H.
What are the key properties of 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 458.75 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2808028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).