[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C19H15BrF3N3O2 — CID 166857503

IUPAC[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(N1CC(Oc2cc(Br)ccc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C19H15BrF3N3O2/c20-12-1-2-16(23)18(7-12)28-15-9-25(10-15)19(27)26-17(3-4-24-26)11-5-13(21)8-14(22)6-11/h1-2,4-8,15,17H,3,9-10H2/t17-/m0/s1
InChIKeyGXHSXPZPSIITDN-KRWDZBQOSA-N
MW454.25 g/mol
LogP4.48
Rot. Bonds3

About [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 166857503) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID166857503
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Name[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(N1CC(Oc2cc(Br)ccc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C19H15BrF3N3O2/c20-12-1-2-16(23)18(7-12)28-15-9-25(10-15)19(27)26-17(3-4-24-26)11-5-13(21)8-14(22)6-11/h1-2,4-8,15,17H,3,9-10H2/t17-/m0/s1
InChIKeyGXHSXPZPSIITDN-KRWDZBQOSA-N
XLogP4.48
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,5-difluorophenoxy)azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 150722383
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857869
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1-methylimidazol-2-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857630
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857557
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857491
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 166857843
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 170540603
[3-[[2-(4-chloro-1-methylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857812
[3-[[2-(4-amino-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857591

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 166857503) is [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C(N1CC(Oc2cc(Br)ccc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is GXHSXPZPSIITDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c20-12-1-2-16(23)18(7-12)28-15-9-25(10-15)19(27)26-17(3-4-24-26)11-5-13(21)8-14(22)6-11/h1-2,4-8,15,17H,3,9-10H2/t17-/m0/s1.
What are the key properties of [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 454.25 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 166857503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).