1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one

C17H22N4O — CID 171328542

IUPAC1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
SMILESCc1cccc(CN2CCN(CCn3cccn3)CC2=O)c1
InChIInChI=1S/C17H22N4O/c1-15-4-2-5-16(12-15)13-20-10-8-19(14-17(20)22)9-11-21-7-3-6-18-21/h2-7,12H,8-11,13-14H2,1H3
InChIKeyKNPJDXFNTCBRGR-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.54
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one

1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one (PubChem CID 171328542) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
PubChem CID171328542
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
SMILESCc1cccc(CN2CCN(CCn3cccn3)CC2=O)c1
InChIInChI=1S/C17H22N4O/c1-15-4-2-5-16(12-15)13-20-10-8-19(14-17(20)22)9-11-21-7-3-6-18-21/h2-7,12H,8-11,13-14H2,1H3
InChIKeyKNPJDXFNTCBRGR-UHFFFAOYSA-N
XLogP1.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methyl-6-oxopiperidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 138382775
1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
CID 25458230
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 171324156
1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one
CID 97195772
4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 29150928
4-[(3-methylphenyl)methyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
CID 60569660
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
CID 10658150
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
4-[2-[5-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 22980263
(5R)-7-[(3-methylphenyl)methyl]-2-(2-pyrazol-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42463064

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one (CID 171328542) is 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one is Cc1cccc(CN2CCN(CCn3cccn3)CC2=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
The InChIKey is KNPJDXFNTCBRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-15-4-2-5-16(12-15)13-20-10-8-19(14-17(20)22)9-11-21-7-3-6-18-21/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one has a molecular weight of 298.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one is sourced from PubChem (CID 171328542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).