3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C21H28N4O — CID 55542864

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O/c1-18-17-19(2)25(22-18)12-10-21(26)24-15-13-23(14-16-24)11-6-9-20-7-4-3-5-8-20/h3-9,17H,10-16H2,1-2H3/b9-6+
InChIKeyKTXSJOYDFBNGGM-RMKNXTFCSA-N
MW352.48 g/mol
LogP2.75
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 55542864) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID55542864
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C21H28N4O/c1-18-17-19(2)25(22-18)12-10-21(26)24-15-13-23(14-16-24)11-6-9-20-7-4-3-5-8-20/h3-9,17H,10-16H2,1-2H3/b9-6+
InChIKeyKTXSJOYDFBNGGM-RMKNXTFCSA-N
XLogP2.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
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CID 112790630
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one
CID 91771683
3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90508846
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 55542864) is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is KTXSJOYDFBNGGM-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H28N4O/c1-18-17-19(2)25(22-18)12-10-21(26)24-15-13-23(14-16-24)11-6-9-20-7-4-3-5-8-20/h3-9,17H,10-16H2,1-2H3/b9-6+.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 352.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55542864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).