1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C17H21FN4O3S — CID 110328664

IUPAC1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4O3S/c1-12-17(13(2)20-19-12)26(24,25)22-9-7-21(8-10-22)16(23)11-14-3-5-15(18)6-4-14/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKeyKEWSPFYNLPHCRT-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.24
Rot. Bonds4

About 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 110328664) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID110328664
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN4O3S/c1-12-17(13(2)20-19-12)26(24,25)22-9-7-21(8-10-22)16(23)11-14-3-5-15(18)6-4-14/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKeyKEWSPFYNLPHCRT-UHFFFAOYSA-N
XLogP1.24
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 110204683
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
2-(4-fluorophenyl)-1-[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55682064
2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568395
2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 108568021
1-(2,4-difluorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113079952
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805349
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 110328664) is 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is KEWSPFYNLPHCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-12-17(13(2)20-19-12)26(24,25)22-9-7-21(8-10-22)16(23)11-14-3-5-15(18)6-4-14/h3-6H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 380.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110328664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).