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

C15H9F6N5O3 — CID 19552837

IUPAC2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H9F6N5O3/c1-7-11(26(27)28)12(15(19,20)21)24-25(7)6-10-22-23-13(29-10)8-3-2-4-9(5-8)14(16,17)18/h2-5H,6H2,1H3
InChIKeyMEILJAJEJXMGHH-UHFFFAOYSA-N
MW421.26 g/mol
LogP4.24
Rot. Bonds4

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

2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19552837) has the molecular formula C15H9F6N5O3 and a molecular weight of 421.26 g/mol. Its IUPAC name is 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19552837
Molecular FormulaC15H9F6N5O3
Molecular Weight421.26 g/mol
Exact Mass421.06
IUPAC Name2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H9F6N5O3/c1-7-11(26(27)28)12(15(19,20)21)24-25(7)6-10-22-23-13(29-10)8-3-2-4-9(5-8)14(16,17)18/h2-5H,6H2,1H3
InChIKeyMEILJAJEJXMGHH-UHFFFAOYSA-N
XLogP4.24
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.24
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

2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 19552841
2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19552544
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
CID 118171214
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2727706
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 32792520
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137593
2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 19540576
2-(1-ethyl-3-methylpyrazol-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 4777457
2-(4-methoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]-1,3,4-oxadiazole
CID 27914512

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19552837) is 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nnc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is MEILJAJEJXMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N5O3/c1-7-11(26(27)28)12(15(19,20)21)24-25(7)6-10-22-23-13(29-10)8-3-2-4-9(5-8)14(16,17)18/h2-5H,6H2,1H3.
What are the key properties of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 421.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).