tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate

C14H22N4O3 — CID 122573992

IUPACtert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cn[nH]c2)C(=O)C1(C)C
InChIInChI=1S/C14H22N4O3/c1-13(2,3)21-12(20)18-7-6-17(10-8-15-16-9-10)11(19)14(18,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)
InChIKeyZKKZMGHQENJIBE-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate

tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate (PubChem CID 122573992) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate
PubChem CID122573992
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cn[nH]c2)C(=O)C1(C)C
InChIInChI=1S/C14H22N4O3/c1-13(2,3)21-12(20)18-7-6-17(10-8-15-16-9-10)11(19)14(18,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)
InChIKeyZKKZMGHQENJIBE-UHFFFAOYSA-N
XLogP1.77
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate (CID 122573992) is tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cn[nH]c2)C(=O)C1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate?
The InChIKey is ZKKZMGHQENJIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-13(2,3)21-12(20)18-7-6-17(10-8-15-16-9-10)11(19)14(18,4)5/h8-9H,6-7H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate?
tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-oxo-4-(1H-pyrazol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 122573992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).