5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C23H21F3N4O — CID 2742654

IUPAC5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(Cc2ccccc2)n1
InChIInChI=1S/C23H21F3N4O/c1-22(2,3)19-13-18(30(28-19)14-15-7-5-4-6-8-15)21-27-20(29-31-21)16-9-11-17(12-10-16)23(24,25)26/h4-13H,14H2,1-3H3
InChIKeyKHNWFVUWEVFTQR-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.96
Rot. Bonds4

About 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2742654) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2742654
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(Cc2ccccc2)n1
InChIInChI=1S/C23H21F3N4O/c1-22(2,3)19-13-18(30(28-19)14-15-7-5-4-6-8-15)21-27-20(29-31-21)16-9-11-17(12-10-16)23(24,25)26/h4-13H,14H2,1-3H3
InChIKeyKHNWFVUWEVFTQR-UHFFFAOYSA-N
XLogP5.96
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742607
1,2,4-Oxadiazole-3-methanamine, 5-[1-(phenylmethyl)-1H-indazol-3-yl]-
CID 22239024
3-ethyl-5-[5-(1-ethyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1H-pyridin-2-one
CID 136147416
1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
1,2,4-Oxadiazole-3-methanamine, 5-[2-(phenylmethyl)-2H-indazol-3-yl]-
CID 42637004
(5-(1-(3-Methylbenzyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637062
(5-(1-(3,5-Dimethylbenzyl)-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637065
(5-(1-Phenethyl-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637282
(5-(2-Phenethyl-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methanamine
CID 42637355
(S)-2-amino-N-(3-(5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574240
5-[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742608
5-(4-bromo-1-ethyl-3-methyl-1H-pyrazol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2742650

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 2742654) is 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CC(C)(C)c1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)n(Cc2ccccc2)n1.
What is the InChIKey of 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is KHNWFVUWEVFTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-22(2,3)19-13-18(30(28-19)14-15-7-5-4-6-8-15)21-27-20(29-31-21)16-9-11-17(12-10-16)23(24,25)26/h4-13H,14H2,1-3H3.
What are the key properties of 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 426.44 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2742654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).