1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid

C20H20N4O4 — CID 167745631

IUPAC1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCN(C(=O)CCc3ccc(-c4ccccc4)o3)C2)nn1
InChIInChI=1S/C20H20N4O4/c25-19(9-7-16-6-8-18(28-16)14-4-2-1-3-5-14)23-11-10-15(12-23)24-13-17(20(26)27)21-22-24/h1-6,8,13,15H,7,9-12H2,(H,26,27)
InChIKeyKUDLFNQGDRQZPA-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.64
Rot. Bonds6

About 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid

1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid (PubChem CID 167745631) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
PubChem CID167745631
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCN(C(=O)CCc3ccc(-c4ccccc4)o3)C2)nn1
InChIInChI=1S/C20H20N4O4/c25-19(9-7-16-6-8-18(28-16)14-4-2-1-3-5-14)23-11-10-15(12-23)24-13-17(20(26)27)21-22-24/h1-6,8,13,15H,7,9-12H2,(H,26,27)
InChIKeyKUDLFNQGDRQZPA-UHFFFAOYSA-N
XLogP2.64
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 9108423
3-(5-phenylfuran-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 22587446
(2R)-4-[3-(5-phenylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124703973
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
3-(5-phenylfuran-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9114353
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
5-methyl-5-[1-[3-(5-phenylfuran-2-yl)propanoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 91643956

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid (CID 167745631) is 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCN(C(=O)CCc3ccc(-c4ccccc4)o3)C2)nn1.
What is the InChIKey of 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is KUDLFNQGDRQZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-19(9-7-16-6-8-18(28-16)14-4-2-1-3-5-14)23-11-10-15(12-23)24-13-17(20(26)27)21-22-24/h1-6,8,13,15H,7,9-12H2,(H,26,27).
What are the key properties of 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid?
1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 167745631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).