[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C16H16F3N3O2 — CID 97159209

IUPAC[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-9-13(7-20-21-9)15(24)22-8-12(23)6-14(22)10-3-2-4-11(5-10)16(17,18)19/h2-5,7,12,14,23H,6,8H2,1H3,(H,20,21)/t12-,14+/m0/s1
InChIKeyVJALKGIERHBFGW-GXTWGEPZSA-N
MW339.32 g/mol
LogP2.69
Rot. Bonds2

About [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 97159209) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID97159209
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-9-13(7-20-21-9)15(24)22-8-12(23)6-14(22)10-3-2-4-11(5-10)16(17,18)19/h2-5,7,12,14,23H,6,8H2,1H3,(H,20,21)/t12-,14+/m0/s1
InChIKeyVJALKGIERHBFGW-GXTWGEPZSA-N
XLogP2.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 100659503
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397989
(1,5-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397988
[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
CID 167881388
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 100663465
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129372801
(1,3-dimethylpyrrol-2-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129400519
[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100659421
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 100659637
1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 97159209) is [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is VJALKGIERHBFGW-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-9-13(7-20-21-9)15(24)22-8-12(23)6-14(22)10-3-2-4-11(5-10)16(17,18)19/h2-5,7,12,14,23H,6,8H2,1H3,(H,20,21)/t12-,14+/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 339.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 97159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).