2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone

C18H22FN3O3S — CID 73168153

IUPAC2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)Cn2cc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C18H22FN3O3S/c1-13(2)12-26(24,25)17-9-21(10-17)18(23)11-22-8-15(7-20-22)14-3-5-16(19)6-4-14/h3-8,13,17H,9-12H2,1-2H3
InChIKeyCWXMVGHMMSZOBV-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.97
Rot. Bonds6

About 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone

2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone (PubChem CID 73168153) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
PubChem CID73168153
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)Cn2cc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C18H22FN3O3S/c1-13(2)12-26(24,25)17-9-21(10-17)18(23)11-22-8-15(7-20-22)14-3-5-16(19)6-4-14/h3-8,13,17H,9-12H2,1-2H3
InChIKeyCWXMVGHMMSZOBV-UHFFFAOYSA-N
XLogP1.97
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10766878, Example 11
CID 134203648
2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)-N,N-dimethylacetamide
CID 71801677
2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)-1-(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)ethanone
CID 71808815
N-[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-N-methyl-2-propylsulfanylacetamide
CID 72130165
2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 164634203
1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
CID 164642589
4-[4-(2-fluorophenyl)pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66558386
5-[4-(2-Fluoro-4-propan-2-ylsulfonylphenyl)pyrazol-1-yl]-1-propylpyridin-2-one
CID 134339098
5-[4-(4-Cyclobutylsulfonyl-2-fluorophenyl)pyrazol-1-yl]-1-propylpyridin-2-one
CID 134339102
5-[4-(2-Fluoro-4-pentan-3-ylsulfonylphenyl)pyrazol-1-yl]-1-propylpyridin-2-one
CID 138748933
2-[5-[(4-Fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 141198880
2-[5-[(4-Fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
CID 141198888

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone (CID 73168153) is 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone is CC(C)CS(=O)(=O)C1CN(C(=O)Cn2cc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The InChIKey is CWXMVGHMMSZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-13(2)12-26(24,25)17-9-21(10-17)18(23)11-22-8-15(7-20-22)14-3-5-16(19)6-4-14/h3-8,13,17H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 73168153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).