1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole

C11H5F6N3O2 — CID 2796027

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H5F6N3O2/c12-10(13,14)6-1-2-7(8(5-6)20(21)22)19-4-3-9(18-19)11(15,16)17/h1-5H
InChIKeyLARWOYGQNQFUOI-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.82
Rot. Bonds2

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole

1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 2796027) has the molecular formula C11H5F6N3O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID2796027
Molecular FormulaC11H5F6N3O2
Molecular Weight325.17 g/mol
Exact Mass325.03
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H5F6N3O2/c12-10(13,14)6-1-2-7(8(5-6)20(21)22)19-4-3-9(18-19)11(15,16)17/h1-5H
InChIKeyLARWOYGQNQFUOI-UHFFFAOYSA-N
XLogP3.82
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 2796027) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is LARWOYGQNQFUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O2/c12-10(13,14)6-1-2-7(8(5-6)20(21)22)19-4-3-9(18-19)11(15,16)17/h1-5H.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole?
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 325.17 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).