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

C17H19F2N3O2 — CID 129372624

IUPAC1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)n1
InChIInChI=1S/C17H19F2N3O2/c1-10-5-11(2)22(20-10)9-17(24)21-8-13(23)7-16(21)14-6-12(18)3-4-15(14)19/h3-6,13,16,23H,7-9H2,1-2H3/t13-,16+/m1/s1
InChIKeyYMYLKUPJZNAWKD-CJNGLKHVSA-N
MW335.35 g/mol
LogP2.11
Rot. Bonds3

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

1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 129372624) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID129372624
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)n1
InChIInChI=1S/C17H19F2N3O2/c1-10-5-11(2)22(20-10)9-17(24)21-8-13(23)7-16(21)14-6-12(18)3-4-15(14)19/h3-6,13,16,23H,7-9H2,1-2H3/t13-,16+/m1/s1
InChIKeyYMYLKUPJZNAWKD-CJNGLKHVSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129372684
1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129372691
[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 129372613
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100652871
[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129481913
1-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 75515083
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97140785
2-cyclohexyloxy-1-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129372681
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 128990266
[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372607
[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372606
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 128990162

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 129372624) is 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)n1.
What is the InChIKey of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is YMYLKUPJZNAWKD-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-10-5-11(2)22(20-10)9-17(24)21-8-13(23)7-16(21)14-6-12(18)3-4-15(14)19/h3-6,13,16,23H,7-9H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 335.35 g/mol, XLogP of 2.11, 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-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 129372624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).