3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one

C14H20N4O2 — CID 76995626

IUPAC3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CCNC(=O)C1C
InChIInChI=1S/C14H20N4O2/c1-9-12(10(2)17(4)16-9)5-6-13(19)18-8-7-15-14(20)11(18)3/h5-6,11H,7-8H2,1-4H3,(H,15,20)
InChIKeyLTRUWFUDBPXXMA-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.40
Rot. Bonds2

About 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one

3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one (PubChem CID 76995626) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
PubChem CID76995626
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CCNC(=O)C1C
InChIInChI=1S/C14H20N4O2/c1-9-12(10(2)17(4)16-9)5-6-13(19)18-8-7-15-14(20)11(18)3/h5-6,11H,7-8H2,1-4H3,(H,15,20)
InChIKeyLTRUWFUDBPXXMA-UHFFFAOYSA-N
XLogP0.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995618
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(3S)-3-methyl-4-prop-2-enoylpiperazin-2-one
CID 129371182
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410279
4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76951678
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
(E)-N-(3-methylcyclopentyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 114550050
1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77104749
1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77109519
cis-(1R,3S)-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 106319981
4-acetyl-3-methylpiperazin-2-one
CID 13190467

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one (CID 76995626) is 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one is Cc1nn(C)c(C)c1C=CC(=O)N1CCNC(=O)C1C.
What is the InChIKey of 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one?
The InChIKey is LTRUWFUDBPXXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-12(10(2)17(4)16-9)5-6-13(19)18-8-7-15-14(20)11(18)3/h5-6,11H,7-8H2,1-4H3,(H,15,20).
What are the key properties of 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one?
3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one has a molecular weight of 276.34 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 76995626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).