2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one

C21H24N4OS — CID 91914538

IUPAC2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(c2cc(-c3cccs3)[nH]n2)CC1)c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-2-17(16-7-4-3-5-8-16)21(26)25-12-10-24(11-13-25)20-15-18(22-23-20)19-9-6-14-27-19/h3-9,14-15,17H,2,10-13H2,1H3,(H,22,23)
InChIKeyNDYKBLFEOQHBHS-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.98
Rot. Bonds5

About 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one

2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one (PubChem CID 91914538) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one
PubChem CID91914538
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(c2cc(-c3cccs3)[nH]n2)CC1)c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-2-17(16-7-4-3-5-8-16)21(26)25-12-10-24(11-13-25)20-15-18(22-23-20)19-9-6-14-27-19/h3-9,14-15,17H,2,10-13H2,1H3,(H,22,23)
InChIKeyNDYKBLFEOQHBHS-UHFFFAOYSA-N
XLogP3.98
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one (CID 91914538) is 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(c2cc(-c3cccs3)[nH]n2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one?
The InChIKey is NDYKBLFEOQHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-17(16-7-4-3-5-8-16)21(26)25-12-10-24(11-13-25)20-15-18(22-23-20)19-9-6-14-27-19/h3-9,14-15,17H,2,10-13H2,1H3,(H,22,23).
What are the key properties of 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one?
2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one has a molecular weight of 380.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 91914538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).