1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C13H19N3O2 — CID 77104749

IUPAC1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CC(C)(O)C1
InChIInChI=1S/C13H19N3O2/c1-9-11(10(2)15(4)14-9)5-6-12(17)16-7-13(3,18)8-16/h5-6,18H,7-8H2,1-4H3
InChIKeyKQNIGSHXVFRWDI-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.64
Rot. Bonds2

About 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 77104749) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID77104749
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CC(C)(O)C1
InChIInChI=1S/C13H19N3O2/c1-9-11(10(2)15(4)14-9)5-6-12(17)16-7-13(3,18)8-16/h5-6,18H,7-8H2,1-4H3
InChIKeyKQNIGSHXVFRWDI-UHFFFAOYSA-N
XLogP0.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.64
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

1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77109519
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
4-methyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76951678
3-methyl-4-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-2-one
CID 76995626
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 26559227
methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410279
N-(3-hydroxycyclobutyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77104868
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 77104749) is 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C=CC(=O)N1CC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is KQNIGSHXVFRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-11(10(2)15(4)14-9)5-6-12(17)16-7-13(3,18)8-16/h5-6,18H,7-8H2,1-4H3.
What are the key properties of 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 249.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 77104749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).