2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C22H31FN4O — CID 70974292

IUPAC2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCC(C)c1cc(C(C)C)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H31FN4O/c1-5-17(4)21-14-20(16(2)3)24-27(21)15-22(28)26-12-10-25(11-13-26)19-8-6-18(23)7-9-19/h6-9,14,16-17H,5,10-13,15H2,1-4H3
InChIKeyMKEYDDJIGHYTHE-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.01
Rot. Bonds6

About 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 70974292) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID70974292
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCC(C)c1cc(C(C)C)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H31FN4O/c1-5-17(4)21-14-20(16(2)3)24-27(21)15-22(28)26-12-10-25(11-13-26)19-8-6-18(23)7-9-19/h6-9,14,16-17H,5,10-13,15H2,1-4H3
InChIKeyMKEYDDJIGHYTHE-UHFFFAOYSA-N
XLogP4.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
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2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
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CID 163434762
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1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359
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Frequently Asked Questions

What is the IUPAC name of 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 70974292) is 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CCC(C)c1cc(C(C)C)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is MKEYDDJIGHYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-5-17(4)21-14-20(16(2)3)24-27(21)15-22(28)26-12-10-25(11-13-26)19-8-6-18(23)7-9-19/h6-9,14,16-17H,5,10-13,15H2,1-4H3.
What are the key properties of 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).