4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

C6H4F3N3O4 — CID 19619550

IUPAC4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4F3N3O4/c7-6(8,9)2-11-1-3(12(15)16)4(10-11)5(13)14/h1H,2H2,(H,13,14)
InChIKeyJYIYGHMDRUPKPM-UHFFFAOYSA-N
MW239.11 g/mol
LogP1.05
Rot. Bonds3

About 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 19619550) has the molecular formula C6H4F3N3O4 and a molecular weight of 239.11 g/mol. Its IUPAC name is 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID19619550
Molecular FormulaC6H4F3N3O4
Molecular Weight239.11 g/mol
Exact Mass239.02
IUPAC Name4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4F3N3O4/c7-6(8,9)2-11-1-3(12(15)16)4(10-11)5(13)14/h1H,2H2,(H,13,14)
InChIKeyJYIYGHMDRUPKPM-UHFFFAOYSA-N
XLogP1.05
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.05
H-Bond Donors ≤ 51
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 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 19619550) is 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is JYIYGHMDRUPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O4/c7-6(8,9)2-11-1-3(12(15)16)4(10-11)5(13)14/h1H,2H2,(H,13,14).
What are the key properties of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 239.11 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19619550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).