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

C16H28N4O2 — CID 4766952

IUPACtert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N4O2/c1-12-14(13(2)18(6)17-12)11-19-7-9-20(10-8-19)15(21)22-16(3,4)5/h7-11H2,1-6H3
InChIKeyLFBHNSSCHPCGDF-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.09
Rot. Bonds2

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

tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 4766952) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID4766952
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N4O2/c1-12-14(13(2)18(6)17-12)11-19-7-9-20(10-8-19)15(21)22-16(3,4)5/h7-11H2,1-6H3
InChIKeyLFBHNSSCHPCGDF-UHFFFAOYSA-N
XLogP2.09
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate (CID 4766952) is tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate is Cc1nn(C)c(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is LFBHNSSCHPCGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-14(13(2)18(6)17-12)11-19-7-9-20(10-8-19)15(21)22-16(3,4)5/h7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 4766952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).