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

C17H20ClN3OS — CID 135103123

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
SMILESCc1cc(C)n(C2CN(C(=O)CSCc3ccccc3Cl)C2)n1
InChIInChI=1S/C17H20ClN3OS/c1-12-7-13(2)21(19-12)15-8-20(9-15)17(22)11-23-10-14-5-3-4-6-16(14)18/h3-7,15H,8-11H2,1-2H3
InChIKeyHOLVFYFPSUTKDW-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.47
Rot. Bonds5

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

2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone (PubChem CID 135103123) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
PubChem CID135103123
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
SMILESCc1cc(C)n(C2CN(C(=O)CSCc3ccccc3Cl)C2)n1
InChIInChI=1S/C17H20ClN3OS/c1-12-7-13(2)21(19-12)15-8-20(9-15)17(22)11-23-10-14-5-3-4-6-16(14)18/h3-7,15H,8-11H2,1-2H3
InChIKeyHOLVFYFPSUTKDW-UHFFFAOYSA-N
XLogP3.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-Chlorophenyl)pyrrolidinyl]-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]et han-1-one
CID 20895680
2-(benzylthio)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)acetamide
CID 49678044
2-(benzylthio)-1-(4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)piperidin-1-yl)ethanone
CID 56763993
1-Benzyl-3-[2-(butylsulfanyl)ethyl]-5-chloro-1h-pyrazole
CID 129754498
1-Benzyl-3-[1-(butylsulfanyl)ethyl]-5-chloro-1h-pyrazole
CID 129754750
3-[2-(Benzylsulfanyl)ethyl]-5-chloro-1-(3-methyl-butyl)-1H-pyrazole
CID 135393689
1-[4-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 3800918
2-(5-Chloro-1,3-dimethylpyrazol-4-yl)-3-[(2,4-difluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3864178
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8789703
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 51548442
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 51548443
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 133772554

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone (CID 135103123) is 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone is Cc1cc(C)n(C2CN(C(=O)CSCc3ccccc3Cl)C2)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
The InChIKey is HOLVFYFPSUTKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-12-7-13(2)21(19-12)15-8-20(9-15)17(22)11-23-10-14-5-3-4-6-16(14)18/h3-7,15H,8-11H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone has a molecular weight of 349.89 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 135103123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).