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

C18H22FN3O3S — CID 141198888

IUPAC2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2nccc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O3S/c1-26(24,25)17-7-10-21(11-8-17)18(23)13-22-16(6-9-20-22)12-14-2-4-15(19)5-3-14/h2-6,9,17H,7-8,10-13H2,1H3
InChIKeyJBYUIMUIHUMCSH-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.65
Rot. Bonds5

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

2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone (PubChem CID 141198888) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
PubChem CID141198888
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2nccc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O3S/c1-26(24,25)17-7-10-21(11-8-17)18(23)13-22-16(6-9-20-22)12-14-2-4-15(19)5-3-14/h2-6,9,17H,7-8,10-13H2,1H3
InChIKeyJBYUIMUIHUMCSH-UHFFFAOYSA-N
XLogP1.65
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
CID 5309115
US10617680, Example 37
CID 135355130
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16290818
N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 45248797
Methyl 1-[2-[3-(4-fluorophenyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylate
CID 53592920
3-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-N,N-dimethylpropanamide
CID 53598652
2-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-N,N-dimethylacetamide
CID 53619853
1-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-(3-phenylpyrazol-1-yl)ethanone
CID 56787271
2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)-1-(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)ethanone
CID 71808815
2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)-1-(3-(isobutylsulfonyl)azetidin-1-yl)ethanone
CID 73168153
8-[(1-Ethyl-1H-pyrazol-5-YL)carbonyl]-4-(3-fluorobenzyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one 1-oxide
CID 91909793
2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]-N-methyl-N-phenylacetamide
CID 168271961

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone (CID 141198888) is 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone is CS(=O)(=O)C1CCN(C(=O)Cn2nccc2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The InChIKey is JBYUIMUIHUMCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-26(24,25)17-7-10-21(11-8-17)18(23)13-22-16(6-9-20-22)12-14-2-4-15(19)5-3-14/h2-6,9,17H,7-8,10-13H2,1H3.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
2-[5-[(4-fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone has a molecular weight of 379.46 g/mol, XLogP of 1.65, 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-(4-methylsulfonylpiperidin-1-yl)ethanone is sourced from PubChem (CID 141198888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).