5-nitro-3-(trifluoromethyl)-1H-pyrazole

C4H2F3N3O2 — CID 135646620

IUPAC5-nitro-3-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)2-1-3(9-8-2)10(11)12/h1H,(H,8,9)
InChIKeyDHZRRMYXYCFJIY-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.34
Rot. Bonds1

About 5-nitro-3-(trifluoromethyl)-1H-pyrazole

5-nitro-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 135646620) has the molecular formula C4H2F3N3O2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 5-nitro-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-nitro-3-(trifluoromethyl)-1H-pyrazole
PubChem CID135646620
Molecular FormulaC4H2F3N3O2
Molecular Weight181.07 g/mol
Exact Mass181.01
IUPAC Name5-nitro-3-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)2-1-3(9-8-2)10(11)12/h1H,(H,8,9)
InChIKeyDHZRRMYXYCFJIY-UHFFFAOYSA-N
XLogP1.34
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-nitro-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-nitro-3-(trifluoromethyl)-1H-pyrazole (CID 135646620) is 5-nitro-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-nitro-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-nitro-3-(trifluoromethyl)-1H-pyrazole is O=[N+]([O-])c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-nitro-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is DHZRRMYXYCFJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)2-1-3(9-8-2)10(11)12/h1H,(H,8,9).
What are the key properties of 5-nitro-3-(trifluoromethyl)-1H-pyrazole?
5-nitro-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 181.07 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 135646620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).