[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C17H20FN3O2 — CID 129482041

IUPAC[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H20FN3O2/c1-10-16(11(2)20(3)19-10)17(23)21-9-14(22)8-15(21)12-5-4-6-13(18)7-12/h4-7,14-15,22H,8-9H2,1-3H3/t14-,15+/m1/s1
InChIKeyCQNNSGNJOZNYAF-CABCVRRESA-N
MW317.36 g/mol
LogP2.12
Rot. Bonds2

About [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 129482041) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID129482041
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H20FN3O2/c1-10-16(11(2)20(3)19-10)17(23)21-9-14(22)8-15(21)12-5-4-6-13(18)7-12/h4-7,14-15,22H,8-9H2,1-3H3/t14-,15+/m1/s1
InChIKeyCQNNSGNJOZNYAF-CABCVRRESA-N
XLogP2.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129481913
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 100719657
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 100721400
1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 100721376
[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-pentan-3-ylpyrazol-3-yl)methanone
CID 129481689
(1,3-dimethylpyrrol-2-yl)-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 128990038
(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100719228
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 129346282
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129481566
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 100719381
6-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129481779
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 129481668

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 129482041) is [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is CQNNSGNJOZNYAF-CABCVRRESA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-10-16(11(2)20(3)19-10)17(23)21-9-14(22)8-15(21)12-5-4-6-13(18)7-12/h4-7,14-15,22H,8-9H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 317.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 129482041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).