1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one

C17H20N4O3 — CID 154799653

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C(C)=CC(=O)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H20N4O3/c1-12(13-5-3-4-6-14(13)24-2)9-16(22)21-8-7-17(23,11-21)15-10-18-20-19-15/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,18,19,20)
InChIKeyOEROJBSVBIMBAG-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.34
Rot. Bonds4

About 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one (PubChem CID 154799653) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
PubChem CID154799653
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C(C)=CC(=O)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H20N4O3/c1-12(13-5-3-4-6-14(13)24-2)9-16(22)21-8-7-17(23,11-21)15-10-18-20-19-15/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,18,19,20)
InChIKeyOEROJBSVBIMBAG-UHFFFAOYSA-N
XLogP1.34
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 154756977
2-(4,4-dimethylcyclohexylidene)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 154757378
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 128981400
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 167793651
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
CID 154795009
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 128981311
(6-chloroquinolin-8-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 154756968
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 167750937
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
CID 126784976
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 129483951

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one (CID 154799653) is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one is COc1ccccc1C(C)=CC(=O)N1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?
The InChIKey is OEROJBSVBIMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(13-5-3-4-6-14(13)24-2)9-16(22)21-8-7-17(23,11-21)15-10-18-20-19-15/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 154799653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).