2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

C15H22F3N3O2 — CID 75436902

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(CCO)C1
InChIInChI=1S/C15H22F3N3O2/c1-10-13(11(2)21(19-10)9-15(16,17)18)7-14(23)20-5-3-12(8-20)4-6-22/h12,22H,3-9H2,1-2H3
InChIKeyWIYSGQHBFQURJX-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.84
Rot. Bonds5

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 75436902) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID75436902
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(CCO)C1
InChIInChI=1S/C15H22F3N3O2/c1-10-13(11(2)21(19-10)9-15(16,17)18)7-14(23)20-5-3-12(8-20)4-6-22/h12,22H,3-9H2,1-2H3
InChIKeyWIYSGQHBFQURJX-UHFFFAOYSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 48650609
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 48653761
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclopentyl)acetamide
CID 75436778
1-[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 75467686
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(1,2-oxazolidin-2-yl)propan-1-one
CID 75503975
2-[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 75505879
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[2-(hydroxymethyl)cyclopentyl]acetamide
CID 75514522
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 75517638
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 84597495
3-[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid
CID 86779671
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 86783533
2-[3,5-Dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 91651487

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 75436902) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(CCO)C1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WIYSGQHBFQURJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-13(11(2)21(19-10)9-15(16,17)18)7-14(23)20-5-3-12(8-20)4-6-22/h12,22H,3-9H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 333.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 75436902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).