2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C20H20ClFN4OS — CID 142843285

IUPAC2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C20H20ClFN4OS/c1-14-12-26(23-20(14)17-6-7-18(21)28-17)13-19(27)25-10-8-24(9-11-25)16-4-2-15(22)3-5-16/h2-7,12H,8-11,13H2,1H3
InChIKeySQJQILNREZOKBO-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.06
Rot. Bonds4

About 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 142843285) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID142843285
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C20H20ClFN4OS/c1-14-12-26(23-20(14)17-6-7-18(21)28-17)13-19(27)25-10-8-24(9-11-25)16-4-2-15(22)3-5-16/h2-7,12H,8-11,13H2,1H3
InChIKeySQJQILNREZOKBO-UHFFFAOYSA-N
XLogP4.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 142843285) is 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Cc1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is SQJQILNREZOKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-14-12-26(23-20(14)17-6-7-18(21)28-17)13-19(27)25-10-8-24(9-11-25)16-4-2-15(22)3-5-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 418.93 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 142843285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).