1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone

C17H22N4O — CID 124589903

IUPAC1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(-n3cccn3)cc2)C[C@H](C)N1
InChIInChI=1S/C17H22N4O/c1-13-11-20(12-14(2)19-13)17(22)10-15-4-6-16(7-5-15)21-9-3-8-18-21/h3-9,13-14,19H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeySWWVKUACALATRO-KBPBESRZSA-N
MW298.39 g/mol
LogP1.62
Rot. Bonds3

About 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone (PubChem CID 124589903) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
PubChem CID124589903
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(-n3cccn3)cc2)C[C@H](C)N1
InChIInChI=1S/C17H22N4O/c1-13-11-20(12-14(2)19-13)17(22)10-15-4-6-16(7-5-15)21-9-3-8-18-21/h3-9,13-14,19H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeySWWVKUACALATRO-KBPBESRZSA-N
XLogP1.62
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone (CID 124589903) is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone is C[C@H]1CN(C(=O)Cc2ccc(-n3cccn3)cc2)C[C@H](C)N1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
The InChIKey is SWWVKUACALATRO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-11-20(12-14(2)19-13)17(22)10-15-4-6-16(7-5-15)21-9-3-8-18-21/h3-9,13-14,19H,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone?
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone has a molecular weight of 298.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone is sourced from PubChem (CID 124589903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).