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

C6H6F3N3O2 — CID 25247795

IUPAC1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
SMILESCCn1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-2-11-4(6(7,8)9)3-5(10-11)12(13)14/h3H,2H2,1H3
InChIKeyJKJGEHAKRPJGQI-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.83
Rot. Bonds2

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

1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole (PubChem CID 25247795) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
PubChem CID25247795
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
SMILESCCn1nc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-2-11-4(6(7,8)9)3-5(10-11)12(13)14/h3H,2H2,1H3
InChIKeyJKJGEHAKRPJGQI-UHFFFAOYSA-N
XLogP1.83
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.83
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-ethyl-3-nitro-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole (CID 25247795) is 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole is CCn1nc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole?
The InChIKey is JKJGEHAKRPJGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-2-11-4(6(7,8)9)3-5(10-11)12(13)14/h3H,2H2,1H3.
What are the key properties of 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole?
1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole has a molecular weight of 209.13 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 25247795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).