5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C15H12F3N5O3 — CID 19328285

IUPAC5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nn1CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H12F3N5O3/c1-9-8-12(15(16,17)18)20-22(9)7-6-13-19-14(21-26-13)10-2-4-11(5-3-10)23(24)25/h2-5,8H,6-7H2,1H3
InChIKeyPEHRHDFGZRHPRN-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.41
Rot. Bonds5

About 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 19328285) has the molecular formula C15H12F3N5O3 and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID19328285
Molecular FormulaC15H12F3N5O3
Molecular Weight367.29 g/mol
Exact Mass367.09
IUPAC Name5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nn1CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H12F3N5O3/c1-9-8-12(15(16,17)18)20-22(9)7-6-13-19-14(21-26-13)10-2-4-11(5-3-10)23(24)25/h2-5,8H,6-7H2,1H3
InChIKeyPEHRHDFGZRHPRN-UHFFFAOYSA-N
XLogP3.41
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 17022840
3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326294
5-[2-(4-bromopyrazol-1-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328272
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
2-methyl-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazole
CID 19550755
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 19328285) is 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1cc(C(F)(F)F)nn1CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is PEHRHDFGZRHPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3/c1-9-8-12(15(16,17)18)20-22(9)7-6-13-19-14(21-26-13)10-2-4-11(5-3-10)23(24)25/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 367.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19328285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).