2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

C18H23FN4O3S — CID 53078795

IUPAC2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-10-8-22(9-11-23)17(24)12-15-4-6-16(19)7-5-15/h4-7H,8-12H2,1-3H3
InChIKeyQFCNFIDSMGFENP-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.25
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 53078795) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID53078795
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-10-8-22(9-11-23)17(24)12-15-4-6-16(19)7-5-15/h4-7H,8-12H2,1-3H3
InChIKeyQFCNFIDSMGFENP-UHFFFAOYSA-N
XLogP1.25
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 5307103
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
CID 5309115
1-[(3,4-dimethylphenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499851
[4-(Azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(2,6-difluorophenyl)methanone
CID 7216890
1,3,5-Trimethyl-N-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-N-[4-(propan-2-YL)phenyl]-1H-pyrazole-4-sulfonamide
CID 16009277
3-[3,5-Dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazol-1-YL]-1-[4-(2-fluorophenyl)piperazin-1-YL]propan-1-one
CID 16027727
4-{[1-(3-fluorobenzoyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}morpholine
CID 16029645
(1,3-Diphenylpyrazol-5-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16550725
[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]-(1,3-diphenylpyrazol-5-yl)methanone
CID 24981098
(3,5-Dimethylpyrazol-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 978267
3-(4-Chloro-3,5-dimethylpyrazolyl)-1-{4-[(4-methylphenyl)sulfonyl]piperazinyl} butan-1-one
CID 2984996
N-(1-phenylethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 5307629

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 53078795) is 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is QFCNFIDSMGFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-10-8-22(9-11-23)17(24)12-15-4-6-16(19)7-5-15/h4-7H,8-12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 394.47 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 53078795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).