2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid

C17H28N4O3 — CID 138054936

IUPAC2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid
SMILESCCn1nc(C)c(CC(=O)N2CCN(C(C)(C)C(=O)O)CC2)c1C
InChIInChI=1S/C17H28N4O3/c1-6-21-13(3)14(12(2)18-21)11-15(22)19-7-9-20(10-8-19)17(4,5)16(23)24/h6-11H2,1-5H3,(H,23,24)
InChIKeyNAPLETGGVXTOTG-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.07
Rot. Bonds5

About 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid

2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid (PubChem CID 138054936) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid
PubChem CID138054936
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid
SMILESCCn1nc(C)c(CC(=O)N2CCN(C(C)(C)C(=O)O)CC2)c1C
InChIInChI=1S/C17H28N4O3/c1-6-21-13(3)14(12(2)18-21)11-15(22)19-7-9-20(10-8-19)17(4,5)16(23)24/h6-11H2,1-5H3,(H,23,24)
InChIKeyNAPLETGGVXTOTG-UHFFFAOYSA-N
XLogP1.07
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021675
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
2-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-N-ethylacetamide
CID 46448603
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 91946588
2-oxo-N-propan-2-yl-2-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 47016420
(4-amino-1-ethyl-3-methylpyrazol-5-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 66123498
3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid
CID 154847896
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36515196
2-[1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid (CID 138054936) is 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid is CCn1nc(C)c(CC(=O)N2CCN(C(C)(C)C(=O)O)CC2)c1C.
What is the InChIKey of 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid?
The InChIKey is NAPLETGGVXTOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-6-21-13(3)14(12(2)18-21)11-15(22)19-7-9-20(10-8-19)17(4,5)16(23)24/h6-11H2,1-5H3,(H,23,24).
What are the key properties of 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid?
2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid has a molecular weight of 336.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetyl]piperazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 138054936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).