5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid

C8H6F3N3O4 — CID 110479399

IUPAC5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESO=C(CC(=O)C(F)(F)F)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C8H6F3N3O4/c9-8(10,11)4(15)1-5(16)13-6-3(7(17)18)2-12-14-6/h2H,1H2,(H,17,18)(H2,12,13,14,16)
InChIKeyFCOWHRVHJALJCP-UHFFFAOYSA-N
MW265.15 g/mol
LogP0.57
Rot. Bonds4

About 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid

5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid (PubChem CID 110479399) has the molecular formula C8H6F3N3O4 and a molecular weight of 265.15 g/mol. Its IUPAC name is 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
PubChem CID110479399
Molecular FormulaC8H6F3N3O4
Molecular Weight265.15 g/mol
Exact Mass265.03
IUPAC Name5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESO=C(CC(=O)C(F)(F)F)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C8H6F3N3O4/c9-8(10,11)4(15)1-5(16)13-6-3(7(17)18)2-12-14-6/h2H,1H2,(H,17,18)(H2,12,13,14,16)
InChIKeyFCOWHRVHJALJCP-UHFFFAOYSA-N
XLogP0.57
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid (CID 110479399) is 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid is O=C(CC(=O)C(F)(F)F)Nc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
The InChIKey is FCOWHRVHJALJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O4/c9-8(10,11)4(15)1-5(16)13-6-3(7(17)18)2-12-14-6/h2H,1H2,(H,17,18)(H2,12,13,14,16).
What are the key properties of 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid?
5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid has a molecular weight of 265.15 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 110479399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).