3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole

C10H6F3N3O3 — CID 125489936

IUPAC3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole
SMILESO=[N+]([O-])c1ccn(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-2-7(6-8)15-5-4-9(14-15)16(17)18/h1-6H
InChIKeyHHXGWPATIIJCEJ-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.68
Rot. Bonds3

About 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole

3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 125489936) has the molecular formula C10H6F3N3O3 and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole
PubChem CID125489936
Molecular FormulaC10H6F3N3O3
Molecular Weight273.17 g/mol
Exact Mass273.04
IUPAC Name3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole
SMILESO=[N+]([O-])c1ccn(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-2-7(6-8)15-5-4-9(14-15)16(17)18/h1-6H
InChIKeyHHXGWPATIIJCEJ-UHFFFAOYSA-N
XLogP2.68
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-nitro-1-phenylpyrazole
CID 12581098
4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15994767
3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 155581393
[1-(3-nitrophenyl)pyrazol-3-yl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 38498083
3-chloro-2-methoxy-5-(3-nitropyrazol-1-yl)pyridine
CID 134589069
2-nitro-6-(trifluoromethoxy)pyridine
CID 130088847
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
3-(2-pyridin-2-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
CID 46218711
4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 4074995
(1-methylpyrazol-3-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 65195644
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole (CID 125489936) is 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole is O=[N+]([O-])c1ccn(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is HHXGWPATIIJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-2-7(6-8)15-5-4-9(14-15)16(17)18/h1-6H.
What are the key properties of 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole?
3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 273.17 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[3-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 125489936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).