3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine

C9H5F3N4O2 — CID 67499777

IUPAC3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESO=[N+]([O-])c1cn(-c2cccnc2)nc1C(F)(F)F
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)8-7(16(17)18)5-15(14-8)6-2-1-3-13-4-6/h1-5H
InChIKeyWHJAYOGCUUPQIY-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.19
Rot. Bonds2

About 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine

3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 67499777) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID67499777
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESO=[N+]([O-])c1cn(-c2cccnc2)nc1C(F)(F)F
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)8-7(16(17)18)5-15(14-8)6-2-1-3-13-4-6/h1-5H
InChIKeyWHJAYOGCUUPQIY-UHFFFAOYSA-N
XLogP2.19
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 67499777) is 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine is O=[N+]([O-])c1cn(-c2cccnc2)nc1C(F)(F)F.
What is the InChIKey of 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is WHJAYOGCUUPQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)8-7(16(17)18)5-15(14-8)6-2-1-3-13-4-6/h1-5H.
What are the key properties of 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 258.16 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 67499777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).