4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide

C7H6F3N3O2 — CID 13359223

IUPAC4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide
SMILESO=C(CC(=O)C(F)(F)F)Nc1ccn[nH]1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)4(14)3-6(15)12-5-1-2-11-13-5/h1-2H,3H2,(H2,11,12,13,15)
InChIKeyHRIWTNOAELXVOA-UHFFFAOYSA-N
MW221.14 g/mol
LogP0.87
Rot. Bonds3

About 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide

4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide (PubChem CID 13359223) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide
PubChem CID13359223
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide
SMILESO=C(CC(=O)C(F)(F)F)Nc1ccn[nH]1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)4(14)3-6(15)12-5-1-2-11-13-5/h1-2H,3H2,(H2,11,12,13,15)
InChIKeyHRIWTNOAELXVOA-UHFFFAOYSA-N
XLogP0.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Acetylaminopyrazole
CID 2777527
2,2,2-trifluoro-N-(1H-pyrazol-5-yl)acetamide
CID 61394305
N-(1H-pyrazol-3-yl)but-2-ynamide hydrochloride
CID 155820323
Diacetylaminopyrazole
CID 129816627
1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)urea
CID 68818177
N-(1H-pyrazol-5-yl)-N-(trifluoromethyl)butanamide
CID 69093087
3,3,3-trifluoro-N,2-dimethyl-N-(1H-pyrazol-5-yl)propanamide
CID 69093089
2,2,2-trifluoro-N-(2-iodopyrazol-3-yl)acetamide
CID 143619535
trifluoromethyl N-(1H-pyrazol-5-yl)carbamate
CID 143865280
2,3,3-trifluoro-2-methyl-N-(1H-pyrazol-5-yl)propanamide
CID 173552076
2-Cyano-N-1H-pyrazol-3-ylacetamide
CID 2807823
Acetoacetamidopyrazole
CID 61394244

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide (CID 13359223) is 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide is O=C(CC(=O)C(F)(F)F)Nc1ccn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide?
The InChIKey is HRIWTNOAELXVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)4(14)3-6(15)12-5-1-2-11-13-5/h1-2H,3H2,(H2,11,12,13,15).
What are the key properties of 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide?
4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide has a molecular weight of 221.14 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-oxo-N-(1H-pyrazol-5-yl)butanamide is sourced from PubChem (CID 13359223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).