1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C11H6F3N3O4 — CID 10780621

IUPAC1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6F3N3O4/c12-11(13,14)9-5-8(10(18)19)16(15-9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
InChIKeyBKKKXFKVLOIXLK-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 10780621) has the molecular formula C11H6F3N3O4 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID10780621
Molecular FormulaC11H6F3N3O4
Molecular Weight301.18 g/mol
Exact Mass301.03
IUPAC Name1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6F3N3O4/c12-11(13,14)9-5-8(10(18)19)16(15-9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
InChIKeyBKKKXFKVLOIXLK-UHFFFAOYSA-N
XLogP2.50
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.50
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 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 10780621) is 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is BKKKXFKVLOIXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O4/c12-11(13,14)9-5-8(10(18)19)16(15-9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19).
What are the key properties of 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 301.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 10780621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).