1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone

C16H16F3N3O2 — CID 128963974

IUPAC1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CC(O)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)13-4-2-1-3-12(13)14-8-11(23)9-22(14)15(24)7-10-5-6-20-21-10/h1-6,11,14,23H,7-9H2,(H,20,21)
InChIKeyPFZFLSJIRSOFAG-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.31
Rot. Bonds3

About 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 128963974) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID128963974
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CC(O)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)13-4-2-1-3-12(13)14-8-11(23)9-22(14)15(24)7-10-5-6-20-21-10/h1-6,11,14,23H,7-9H2,(H,20,21)
InChIKeyPFZFLSJIRSOFAG-UHFFFAOYSA-N
XLogP2.31
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-[(2R,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480071
2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480068
1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 100618686
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 100619384
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 100620379
3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 100620009
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 125140177
3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018290
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 129479978
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738824
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738822
[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 128989882

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 128963974) is 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone is O=C(Cc1ccn[nH]1)N1CC(O)CC1c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is PFZFLSJIRSOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)13-4-2-1-3-12(13)14-8-11(23)9-22(14)15(24)7-10-5-6-20-21-10/h1-6,11,14,23H,7-9H2,(H,20,21).
What are the key properties of 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 339.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 128963974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).