1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one

C18H22N4O2 — CID 70788477

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)c3ccn(C)n3)CC2=O)c1
InChIInChI=1S/C18H22N4O2/c1-13-8-14(2)10-15(9-13)11-21-6-7-22(12-17(21)23)18(24)16-4-5-20(3)19-16/h4-5,8-10H,6-7,11-12H2,1-3H3
InChIKeyVLWCYMQOVCUHIH-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.52
Rot. Bonds3

About 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one

1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one (PubChem CID 70788477) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
PubChem CID70788477
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)c3ccn(C)n3)CC2=O)c1
InChIInChI=1S/C18H22N4O2/c1-13-8-14(2)10-15(9-13)11-21-6-7-22(12-17(21)23)18(24)16-4-5-20(3)19-16/h4-5,8-10H,6-7,11-12H2,1-3H3
InChIKeyVLWCYMQOVCUHIH-UHFFFAOYSA-N
XLogP1.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethylphenyl)methyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-2-one
CID 70715796
1-[(3,5-dimethylphenyl)methyl]-4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-2-one
CID 70767260
1-[(3,5-dimethylphenyl)methyl]-4-[(2S)-2-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 96576364
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
1-(1-methylpyrazole-3-carbonyl)piperidin-3-one
CID 103118157
4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 91837307
4-[(3,5-dimethylphenyl)methyl]-N-[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
CID 125438861
4-[(3,5-dimethylphenyl)methyl]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-oxopiperazine-1-carboxamide
CID 122560678
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
1-[(3,4-dimethylphenyl)methyl]-4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperazin-2-one
CID 118766814
8-(1-methylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896945
4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide
CID 122563755

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one (CID 70788477) is 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one is Cc1cc(C)cc(CN2CCN(C(=O)c3ccn(C)n3)CC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one?
The InChIKey is VLWCYMQOVCUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-8-14(2)10-15(9-13)11-21-6-7-22(12-17(21)23)18(24)16-4-5-20(3)19-16/h4-5,8-10H,6-7,11-12H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one?
1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one has a molecular weight of 326.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 70788477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).