tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate

C13H22N4O2 — CID 75422429

IUPACtert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCN2)cn1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-5-14-11(9-17)10-7-15-16(4)8-10/h7-8,11,14H,5-6,9H2,1-4H3
InChIKeyQHVMMVTUNRJUHT-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.30
Rot. Bonds1

About tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate

tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate (PubChem CID 75422429) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
PubChem CID75422429
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCN2)cn1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-5-14-11(9-17)10-7-15-16(4)8-10/h7-8,11,14H,5-6,9H2,1-4H3
InChIKeyQHVMMVTUNRJUHT-UHFFFAOYSA-N
XLogP1.30
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate (CID 75422429) is tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate is Cn1cc(C2CN(C(=O)OC(C)(C)C)CCN2)cn1.
What is the InChIKey of tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The InChIKey is QHVMMVTUNRJUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-6-5-14-11(9-17)10-7-15-16(4)8-10/h7-8,11,14H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 75422429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).