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

C18H22FN3O2 — CID 100719657

IUPAC1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H22FN3O2/c1-11-16(12(2)21(3)20-11)9-18(24)22-10-15(23)8-17(22)13-5-4-6-14(19)7-13/h4-7,15,17,23H,8-10H2,1-3H3/t15-,17+/m1/s1
InChIKeyNOCYVMWZYSIXJT-WBVHZDCISA-N
MW331.39 g/mol
LogP2.05
Rot. Bonds3

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

1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 100719657) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID100719657
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H22FN3O2/c1-11-16(12(2)21(3)20-11)9-18(24)22-10-15(23)8-17(22)13-5-4-6-14(19)7-13/h4-7,15,17,23H,8-10H2,1-3H3/t15-,17+/m1/s1
InChIKeyNOCYVMWZYSIXJT-WBVHZDCISA-N
XLogP2.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129346094
1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129372691
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129482041
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 128972537
1-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129481351
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100721515
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 128964220
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129481580
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129481796
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 100721362

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 100719657) is 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is NOCYVMWZYSIXJT-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11-16(12(2)21(3)20-11)9-18(24)22-10-15(23)8-17(22)13-5-4-6-14(19)7-13/h4-7,15,17,23H,8-10H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 331.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 100719657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).