3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one

C15H16F2N4O2 — CID 167926533

IUPAC3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1F)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C15H16F2N4O2/c16-11-3-1-10(12(17)7-11)2-4-14(22)21-6-5-15(23,9-21)13-8-18-20-19-13/h1,3,7-8,23H,2,4-6,9H2,(H,18,19,20)
InChIKeyLXBSHZYAHIRQLZ-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.14
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 167926533) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID167926533
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1F)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C15H16F2N4O2/c16-11-3-1-10(12(17)7-11)2-4-14(22)21-6-5-15(23,9-21)13-8-18-20-19-13/h1,3,7-8,23H,2,4-6,9H2,(H,18,19,20)
InChIKeyLXBSHZYAHIRQLZ-UHFFFAOYSA-N
XLogP1.14
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 167897458
3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 128981286
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 128981400
(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 167837787
[1-(2-fluorophenyl)cyclopentyl]-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129486685
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 129483951
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 128981311
4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129484544
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 167977497
2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154757378
3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 154756977

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one (CID 167926533) is 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc(F)cc1F)N1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LXBSHZYAHIRQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c16-11-3-1-10(12(17)7-11)2-4-14(22)21-6-5-15(23,9-21)13-8-18-20-19-13/h1,3,7-8,23H,2,4-6,9H2,(H,18,19,20).
What are the key properties of 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 322.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 167926533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).