2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide

C18H22F3N3O3 — CID 4181848

IUPAC2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide
SMILESCCCCC1=CC(O)(C(F)(F)F)N(C(=O)C(=O)NCCc2ccccc2)N1
InChIInChI=1S/C18H22F3N3O3/c1-2-3-9-14-12-17(27,18(19,20)21)24(23-14)16(26)15(25)22-11-10-13-7-5-4-6-8-13/h4-8,12,23,27H,2-3,9-11H2,1H3,(H,22,25)
InChIKeyCXKWQRJBHVLLPS-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.02
Rot. Bonds6

About 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide

2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide (PubChem CID 4181848) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide
PubChem CID4181848
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide
SMILESCCCCC1=CC(O)(C(F)(F)F)N(C(=O)C(=O)NCCc2ccccc2)N1
InChIInChI=1S/C18H22F3N3O3/c1-2-3-9-14-12-17(27,18(19,20)21)24(23-14)16(26)15(25)22-11-10-13-7-5-4-6-8-13/h4-8,12,23,27H,2-3,9-11H2,1H3,(H,22,25)
InChIKeyCXKWQRJBHVLLPS-UHFFFAOYSA-N
XLogP2.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-1-[(3R)-3-hydroxy-5-propyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 2213303
1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
CID 2291743
1-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 4742947
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
butylbenzene;carbonic acid
CID 158278492
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
N-(2-phenylethyl)-2-(propylamino)acetamide
CID 54818782
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
(2R)-N-(2-phenylethyl)-2-(trifluoromethyl)oxirane-2-carboxamide
CID 87994632
2-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 108505823
pentyl 2-(2-phenylethylcarbamothioylamino)acetate
CID 3847977

Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide (CID 4181848) is 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide is CCCCC1=CC(O)(C(F)(F)F)N(C(=O)C(=O)NCCc2ccccc2)N1.
What is the InChIKey of 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide?
The InChIKey is CXKWQRJBHVLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-2-3-9-14-12-17(27,18(19,20)21)24(23-14)16(26)15(25)22-11-10-13-7-5-4-6-8-13/h4-8,12,23,27H,2-3,9-11H2,1H3,(H,22,25).
What are the key properties of 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide?
2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide has a molecular weight of 385.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4181848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).