2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid

C22H24N6O5 — CID 67675165

IUPAC2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid
SMILESCCC(C(=O)c1ccc(O)cc1)n1ncn(C2(c3ccccn3)CNCCN2C(=O)O)c1=O
InChIInChI=1S/C22H24N6O5/c1-2-17(19(30)15-6-8-16(29)9-7-15)28-20(31)27(14-25-28)22(18-5-3-4-10-24-18)13-23-11-12-26(22)21(32)33/h3-10,14,17,23,29H,2,11-13H2,1H3,(H,32,33)
InChIKeyALOGTJJEGSHZRP-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.26
Rot. Bonds6

About 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid

2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid (PubChem CID 67675165) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid
PubChem CID67675165
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid
SMILESCCC(C(=O)c1ccc(O)cc1)n1ncn(C2(c3ccccn3)CNCCN2C(=O)O)c1=O
InChIInChI=1S/C22H24N6O5/c1-2-17(19(30)15-6-8-16(29)9-7-15)28-20(31)27(14-25-28)22(18-5-3-4-10-24-18)13-23-11-12-26(22)21(32)33/h3-10,14,17,23,29H,2,11-13H2,1H3,(H,32,33)
InChIKeyALOGTJJEGSHZRP-UHFFFAOYSA-N
XLogP1.26
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

2-pyridazin-3-yl-2-pyridin-2-ylpiperazine-1-carboxylic acid
CID 68975625
2,2-dipyridin-2-ylpiperazine-1-carboxamide
CID 175910325
1-(2,2-dimethylpiperazin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 81483874
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
2-(2-fluorophenyl)-2-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]piperazine-1-carboxylic acid
CID 67711484
[(3R)-3-pyridin-2-ylpyrrolidin-3-yl]methanol
CID 125041634
1-(1,4-diazaspiro[5.5]undecan-1-yl)-3-pyridin-2-ylpropan-1-one
CID 114289996
1-(4-hydroxyphenyl)-2-morpholin-4-yl-3-phenylpropan-1-one
CID 24843920
1-(4-phenylmethoxyphenyl)-2-piperazin-1-ylpropan-1-one
CID 82263325
1-(2,3-dihydro-1H-indol-5-yl)-2-piperazin-1-ylbutan-1-one
CID 82256389
(2,2-dimethylpiperazin-1-yl)-(1-phenyl-1,2,4-triazol-3-yl)methanone
CID 86688260
2-(4-hydroxyphenyl)sulfanyl-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 120734879

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid?
The IUPAC name of 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid (CID 67675165) is 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid is CCC(C(=O)c1ccc(O)cc1)n1ncn(C2(c3ccccn3)CNCCN2C(=O)O)c1=O.
What is the InChIKey of 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid?
The InChIKey is ALOGTJJEGSHZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-2-17(19(30)15-6-8-16(29)9-7-15)28-20(31)27(14-25-28)22(18-5-3-4-10-24-18)13-23-11-12-26(22)21(32)33/h3-10,14,17,23,29H,2,11-13H2,1H3,(H,32,33).
What are the key properties of 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid?
2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid has a molecular weight of 452.47 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-hydroxyphenyl)-1-oxobutan-2-yl]-5-oxo-1,2,4-triazol-4-yl]-2-pyridin-2-ylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67675165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).