3-nitro-1-(2,2,2-trifluoroethyl)pyrazole

C5H4F3N3O2 — CID 17024795

IUPAC3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESO=[N+]([O-])c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)3-10-2-1-4(9-10)11(12)13/h1-2H,3H2
InChIKeyWXENTULJTLWZQX-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.35
Rot. Bonds2

About 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole

3-nitro-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 17024795) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID17024795
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESO=[N+]([O-])c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)3-10-2-1-4(9-10)11(12)13/h1-2H,3H2
InChIKeyWXENTULJTLWZQX-UHFFFAOYSA-N
XLogP1.35
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.35
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 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole (CID 17024795) is 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole is O=[N+]([O-])c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is WXENTULJTLWZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-5(7,8)3-10-2-1-4(9-10)11(12)13/h1-2H,3H2.
What are the key properties of 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
3-nitro-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 195.10 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 17024795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).