[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C22H24N6O3 — CID 27236576

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(CCc1cnn(-c2ccccc2)c1)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H24N6O3/c29-20(26-11-13-27(14-12-26)22-23-9-4-10-24-22)17-31-21(30)8-7-18-15-25-28(16-18)19-5-2-1-3-6-19/h1-6,9-10,15-16H,7-8,11-14,17H2
InChIKeyXGGPDDFFGUHOTJ-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.49
Rot. Bonds7

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27236576) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID27236576
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESO=C(CCc1cnn(-c2ccccc2)c1)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H24N6O3/c29-20(26-11-13-27(14-12-26)22-23-9-4-10-24-22)17-31-21(30)8-7-18-15-25-28(16-18)19-5-2-1-3-6-19/h1-6,9-10,15-16H,7-8,11-14,17H2
InChIKeyXGGPDDFFGUHOTJ-UHFFFAOYSA-N
XLogP1.49
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537547
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441885
3-(1-phenylpyrazol-4-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 75524878
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441243
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031347
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205333
1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 31022260
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639050
(4-carbamoylphenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 27318826

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 27236576) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate is O=C(CCc1cnn(-c2ccccc2)c1)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is XGGPDDFFGUHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c29-20(26-11-13-27(14-12-26)22-23-9-4-10-24-22)17-31-21(30)8-7-18-15-25-28(16-18)19-5-2-1-3-6-19/h1-6,9-10,15-16H,7-8,11-14,17H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 420.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27236576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).