tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate

C17H28N4O3 — CID 34019309

IUPACtert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N4O3/c1-12-14(13(2)19(6)18-12)11-15(22)20-7-9-21(10-8-20)16(23)24-17(3,4)5/h7-11H2,1-6H3
InChIKeyKNFXXWBTKWCEHL-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate (PubChem CID 34019309) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate
PubChem CID34019309
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N4O3/c1-12-14(13(2)19(6)18-12)11-15(22)20-7-9-21(10-8-20)16(23)24-17(3,4)5/h7-11H2,1-6H3
InChIKeyKNFXXWBTKWCEHL-UHFFFAOYSA-N
XLogP1.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate (CID 34019309) is tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate is Cc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is KNFXXWBTKWCEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12-14(13(2)19(6)18-12)11-15(22)20-7-9-21(10-8-20)16(23)24-17(3,4)5/h7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 34019309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).