5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole

C11H8F3N3O3 — CID 163387721

IUPAC5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
SMILESO=[N+]([O-])c1cccc(-c2ccn[nH]2)c1OCC(F)(F)F
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)6-20-10-7(8-4-5-15-16-8)2-1-3-9(10)17(18)19/h1-5H,6H2,(H,15,16)
InChIKeyYFFXNOQEPDZCOC-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.93
Rot. Bonds4

About 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole

5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole (PubChem CID 163387721) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
PubChem CID163387721
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
SMILESO=[N+]([O-])c1cccc(-c2ccn[nH]2)c1OCC(F)(F)F
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)6-20-10-7(8-4-5-15-16-8)2-1-3-9(10)17(18)19/h1-5H,6H2,(H,15,16)
InChIKeyYFFXNOQEPDZCOC-UHFFFAOYSA-N
XLogP2.93
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 2805948
4-methoxy-5-nitro-1H-indazole
CID 71758449
5-Methyl-3-(4-methoxy-3-nitrophenyl)pyrazole
CID 13170686
3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole
CID 2232794
5-Methyl-3-(4-nitro-2-trifluoromethylphenyloxy)pyrazole
CID 17862346
3-(2,4-Dinitro-6-trifluoromethylphenyloxy)-5-methylpyrazole
CID 17862350
4-Ethyl-5-methyl-3-(2-nitro-4-trifluoromethylphenyloxy)pyrazole
CID 17862358
3-(2-Nitro-4-trifluoromethylphenyloxy)-5-trifluoromethylpyrazole
CID 17862372
5-Methyl-3-(2-nitro-4-trifluoromethylphenyloxy)pyrazole
CID 17862373
4,5-Dimethyl-3-(2-nitro-4-trifluoromethylphenyloxy)pyrazole
CID 17862414
5-Ethyl-3-(4-nitro-2-trifluoromethylphenyloxy)pyrazole
CID 17862415
5-Ethyl-3-(2-nitro-4-trifluoromethylphenyloxy)pyrazole
CID 17862431

Frequently Asked Questions

What is the IUPAC name of 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole (CID 163387721) is 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole is O=[N+]([O-])c1cccc(-c2ccn[nH]2)c1OCC(F)(F)F.
What is the InChIKey of 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The InChIKey is YFFXNOQEPDZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)6-20-10-7(8-4-5-15-16-8)2-1-3-9(10)17(18)19/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole has a molecular weight of 287.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 163387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).