2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone

C17H20FN3O3S — CID 141198880

IUPAC2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2nccc2Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O3S/c1-25(23,24)16-7-9-20(11-16)17(22)12-21-15(6-8-19-21)10-13-2-4-14(18)5-3-13/h2-6,8,16H,7,9-12H2,1H3
InChIKeyZQRGZXBBIUHQPM-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.26
Rot. Bonds5

About 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone

2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone (PubChem CID 141198880) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
PubChem CID141198880
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2nccc2Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O3S/c1-25(23,24)16-7-9-20(11-16)17(22)12-21-15(6-8-19-21)10-13-2-4-14(18)5-3-13/h2-6,8,16H,7,9-12H2,1H3
InChIKeyZQRGZXBBIUHQPM-UHFFFAOYSA-N
XLogP1.26
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone (CID 141198880) is 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone is CS(=O)(=O)C1CCN(C(=O)Cn2nccc2Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone?
The InChIKey is ZQRGZXBBIUHQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-25(23,24)16-7-9-20(11-16)17(22)12-21-15(6-8-19-21)10-13-2-4-14(18)5-3-13/h2-6,8,16H,7,9-12H2,1H3.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone?
2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 141198880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).