3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one

C17H22N4O3 — CID 128981286

IUPAC3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCC(O)(c3cn[nH]n3)C2)cc1
InChIInChI=1S/C17H22N4O3/c1-2-24-14-6-3-13(4-7-14)5-8-16(22)21-10-9-17(23,12-21)15-11-18-20-19-15/h3-4,6-7,11,23H,2,5,8-10,12H2,1H3,(H,18,19,20)
InChIKeyWJIHIBDPDSFBBG-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.26
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one

3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 128981286) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID128981286
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCC(O)(c3cn[nH]n3)C2)cc1
InChIInChI=1S/C17H22N4O3/c1-2-24-14-6-3-13(4-7-14)5-8-16(22)21-10-9-17(23,12-21)15-11-18-20-19-15/h3-4,6-7,11,23H,2,5,8-10,12H2,1H3,(H,18,19,20)
InChIKeyWJIHIBDPDSFBBG-UHFFFAOYSA-N
XLogP1.26
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 128981400
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 167926533
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 167897458
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
1-[2-(4-methoxyphenyl)ethyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 154756940
8-[3-(4-ethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56798699
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 129483951
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 128981311
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 167977497
2-(4-ethoxyphenyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 16668135
[4-(cyclopropylmethoxy)phenyl]-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]methanone
CID 167902588

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one (CID 128981286) is 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one is CCOc1ccc(CCC(=O)N2CCC(O)(c3cn[nH]n3)C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WJIHIBDPDSFBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-24-14-6-3-13(4-7-14)5-8-16(22)21-10-9-17(23,12-21)15-11-18-20-19-15/h3-4,6-7,11,23H,2,5,8-10,12H2,1H3,(H,18,19,20).
What are the key properties of 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 330.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 128981286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).