2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone

C16H17BrFN3O — CID 154583786

IUPAC2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone
SMILESCc1cnn(CC2CN(C(=O)Cc3ccc(F)cc3Br)C2)c1
InChIInChI=1S/C16H17BrFN3O/c1-11-6-19-21(7-11)10-12-8-20(9-12)16(22)4-13-2-3-14(18)5-15(13)17/h2-3,5-7,12H,4,8-10H2,1H3
InChIKeyYITHBQYMMFLPJX-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.79
Rot. Bonds4

About 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone

2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone (PubChem CID 154583786) has the molecular formula C16H17BrFN3O and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone
PubChem CID154583786
Molecular FormulaC16H17BrFN3O
Molecular Weight366.23 g/mol
Exact Mass365.05
IUPAC Name2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone
SMILESCc1cnn(CC2CN(C(=O)Cc3ccc(F)cc3Br)C2)c1
InChIInChI=1S/C16H17BrFN3O/c1-11-6-19-21(7-11)10-12-8-20(9-12)16(22)4-13-2-3-14(18)5-15(13)17/h2-3,5-7,12H,4,8-10H2,1H3
InChIKeyYITHBQYMMFLPJX-UHFFFAOYSA-N
XLogP2.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

(5-fluoro-3-pyridinyl)-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]methanone
CID 154583688
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-pyridin-2-ylmethanone
CID 154583687
5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 55172128
N-(2-bromo-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 47353212
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 170456776
1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110146883
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148
1-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 118771293
(3-bromo-2-methylphenyl)-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]methanone
CID 154581776

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone (CID 154583786) is 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone is Cc1cnn(CC2CN(C(=O)Cc3ccc(F)cc3Br)C2)c1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone?
The InChIKey is YITHBQYMMFLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O/c1-11-6-19-21(7-11)10-12-8-20(9-12)16(22)4-13-2-3-14(18)5-15(13)17/h2-3,5-7,12H,4,8-10H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone?
2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone has a molecular weight of 366.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-1-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 154583786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).