1-nitro-3-(trifluoromethyl)pyrazole

C4H2F3N3O2 — CID 19620673

IUPAC1-nitro-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])n1ccc(C(F)(F)F)n1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-1-2-9(8-3)10(11)12/h1-2H
InChIKeyPAKDSJMSYGGMTE-UHFFFAOYSA-N
MW181.07 g/mol
LogP0.94
Rot. Bonds1

About 1-nitro-3-(trifluoromethyl)pyrazole

1-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 19620673) has the molecular formula C4H2F3N3O2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 1-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-nitro-3-(trifluoromethyl)pyrazole
PubChem CID19620673
Molecular FormulaC4H2F3N3O2
Molecular Weight181.07 g/mol
Exact Mass181.01
IUPAC Name1-nitro-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])n1ccc(C(F)(F)F)n1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-1-2-9(8-3)10(11)12/h1-2H
InChIKeyPAKDSJMSYGGMTE-UHFFFAOYSA-N
XLogP0.94
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-nitro-3-(trifluoromethyl)pyrazole (CID 19620673) is 1-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-nitro-3-(trifluoromethyl)pyrazole is O=[N+]([O-])n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is PAKDSJMSYGGMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)3-1-2-9(8-3)10(11)12/h1-2H.
What are the key properties of 1-nitro-3-(trifluoromethyl)pyrazole?
1-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 181.07 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19620673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).