1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C16H17F2N3O2 — CID 128985680

IUPAC1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2N3O2/c17-13-3-2-11(8-14(13)18)15-9-12(22)10-21(15)16(23)4-7-20-6-1-5-19-20/h1-3,5-6,8,12,15,22H,4,7,9-10H2
InChIKeyGIFIBIFYEZRSEU-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.89
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 128985680) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID128985680
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2N3O2/c17-13-3-2-11(8-14(13)18)15-9-12(22)10-21(15)16(23)4-7-20-6-1-5-19-20/h1-3,5-6,8,12,15,22H,4,7,9-10H2
InChIKeyGIFIBIFYEZRSEU-UHFFFAOYSA-N
XLogP1.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-[(4-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97384238
(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470069
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470406
5-(2,5-Difluorophenyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-3-ol
CID 128963674
5-(4-Fluorophenyl)-1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 128965384
1-[2-(3-Fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-indazol-1-ylethanone
CID 128972540
(3R,5S)-5-(2,5-difluorophenyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129320807
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129345900
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 129345911
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 129346283
(3S,5R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129350414
(3S,5S)-5-(3-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 128985680) is 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CC(O)CC1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is GIFIBIFYEZRSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c17-13-3-2-11(8-14(13)18)15-9-12(22)10-21(15)16(23)4-7-20-6-1-5-19-20/h1-3,5-6,8,12,15,22H,4,7,9-10H2.
What are the key properties of 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 321.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 128985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).