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

C18H21F2N3O2 — CID 129372691

IUPAC1-[(2R,4S)-2-(2,5-difluorophenyl)-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]1c1cc(F)ccc1F
InChIInChI=1S/C18H21F2N3O2/c1-10-14(11(2)22(3)21-10)8-18(25)23-9-13(24)7-17(23)15-6-12(19)4-5-16(15)20/h4-6,13,17,24H,7-9H2,1-3H3/t13-,17+/m0/s1
InChIKeyQIXGORCOEJDQHI-SUMWQHHRSA-N
MW349.38 g/mol
LogP2.19
Rot. Bonds3

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

1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 129372691) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID129372691
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name1-[(2R,4S)-2-(2,5-difluorophenyl)-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]1c1cc(F)ccc1F
InChIInChI=1S/C18H21F2N3O2/c1-10-14(11(2)22(3)21-10)8-18(25)23-9-13(24)7-17(23)15-6-12(19)4-5-16(15)20/h4-6,13,17,24H,7-9H2,1-3H3/t13-,17+/m0/s1
InChIKeyQIXGORCOEJDQHI-SUMWQHHRSA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129346094
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 100719657
[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129481913
1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 129372624
1-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129372684
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-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100652871
(2S,4S)-4-hydroxy-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 64714932
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 129372691) is 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2R,4S)-2-(2,5-difluorophenyl)-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]1c1cc(F)ccc1F.
What is the InChIKey of 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is QIXGORCOEJDQHI-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-10-14(11(2)22(3)21-10)8-18(25)23-9-13(24)7-17(23)15-6-12(19)4-5-16(15)20/h4-6,13,17,24H,7-9H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 349.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 129372691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).