2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone

C17H21FN4OS — CID 52907359

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C17H21FN4OS/c18-15-2-4-16(5-3-15)24-14-17(23)21-11-8-20(9-12-21)10-13-22-7-1-6-19-22/h1-7H,8-14H2
InChIKeyBLAAUEQUIKHUQK-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.96
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 52907359) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID52907359
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C17H21FN4OS/c18-15-2-4-16(5-3-15)24-14-17(23)21-11-8-20(9-12-21)10-13-22-7-1-6-19-22/h1-7H,8-14H2
InChIKeyBLAAUEQUIKHUQK-UHFFFAOYSA-N
XLogP1.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone (CID 52907359) is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCN(CCn2cccn2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is BLAAUEQUIKHUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-15-2-4-16(5-3-15)24-14-17(23)21-11-8-20(9-12-21)10-13-22-7-1-6-19-22/h1-7H,8-14H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 52907359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).