1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone

C23H25F2N3O2 — CID 11604007

IUPAC1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(O)C1)c1ccccc1
InChIInChI=1S/C23H25F2N3O2/c1-16(29)28-23(17-6-3-2-4-7-17,10-5-11-27-14-19(30)15-27)13-22(26-28)20-12-18(24)8-9-21(20)25/h2-4,6-9,12,19,30H,5,10-11,13-15H2,1H3/t23-/m0/s1
InChIKeyYZASUGZDBAVKEA-QHCPKHFHSA-N
MW413.47 g/mol
LogP3.27
Rot. Bonds6

About 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11604007) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11604007
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(O)C1)c1ccccc1
InChIInChI=1S/C23H25F2N3O2/c1-16(29)28-23(17-6-3-2-4-7-17,10-5-11-27-14-19(30)15-27)13-22(26-28)20-12-18(24)8-9-21(20)25/h2-4,6-9,12,19,30H,5,10-11,13-15H2,1H3/t23-/m0/s1
InChIKeyYZASUGZDBAVKEA-QHCPKHFHSA-N
XLogP3.27
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11604007) is 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(O)C1)c1ccccc1.
What is the InChIKey of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is YZASUGZDBAVKEA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-16(29)28-23(17-6-3-2-4-7-17,10-5-11-27-14-19(30)15-27)13-22(26-28)20-12-18(24)8-9-21(20)25/h2-4,6-9,12,19,30H,5,10-11,13-15H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 413.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-hydroxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11604007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).