2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone

C17H18N4O2 — CID 91795091

IUPAC2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
SMILESCc1cc(C)n(C2CN(C(=O)Cc3noc4ccccc34)C2)n1
InChIInChI=1S/C17H18N4O2/c1-11-7-12(2)21(18-11)13-9-20(10-13)17(22)8-15-14-5-3-4-6-16(14)23-19-15/h3-7,13H,8-10H2,1-2H3
InChIKeyGQIUPTRAXVCLLQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.27
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone (PubChem CID 91795091) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
PubChem CID91795091
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
SMILESCc1cc(C)n(C2CN(C(=O)Cc3noc4ccccc34)C2)n1
InChIInChI=1S/C17H18N4O2/c1-11-7-12(2)21(18-11)13-9-20(10-13)17(22)8-15-14-5-3-4-6-16(14)23-19-15/h3-7,13H,8-10H2,1-2H3
InChIKeyGQIUPTRAXVCLLQ-UHFFFAOYSA-N
XLogP2.27
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164456
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone
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2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 155509241
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979692
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone (CID 91795091) is 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone is Cc1cc(C)n(C2CN(C(=O)Cc3noc4ccccc34)C2)n1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
The InChIKey is GQIUPTRAXVCLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-7-12(2)21(18-11)13-9-20(10-13)17(22)8-15-14-5-3-4-6-16(14)23-19-15/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone has a molecular weight of 310.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 91795091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).