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

C16H20N4O3 — CID 128981400

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(O)(c3cn[nH]n3)C2)c1
InChIInChI=1S/C16H20N4O3/c1-23-13-4-2-3-12(9-13)5-6-15(21)20-8-7-16(22,11-20)14-10-17-19-18-14/h2-4,9-10,22H,5-8,11H2,1H3,(H,17,18,19)
InChIKeyJRRAYCSWPCNVNF-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.87
Rot. Bonds5

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

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 128981400) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID128981400
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(O)(c3cn[nH]n3)C2)c1
InChIInChI=1S/C16H20N4O3/c1-23-13-4-2-3-12(9-13)5-6-15(21)20-8-7-16(22,11-20)14-10-17-19-18-14/h2-4,9-10,22H,5-8,11H2,1H3,(H,17,18,19)
InChIKeyJRRAYCSWPCNVNF-UHFFFAOYSA-N
XLogP0.87
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxyphenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 128981286
3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 167926533
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 167762493
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 167897458
1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 129484596
(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
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
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (CID 128981400) is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCC(O)(c3cn[nH]n3)C2)c1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is JRRAYCSWPCNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-23-13-4-2-3-12(9-13)5-6-15(21)20-8-7-16(22,11-20)14-10-17-19-18-14/h2-4,9-10,22H,5-8,11H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 316.36 g/mol, XLogP of 0.87, 5 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-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 128981400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).