tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate

C13H19F3N4O2 — CID 56965585

IUPACtert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)20-6-4-19(5-7-20)10-8-9(17-18-10)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyPQGFVCYQULISJE-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 56965585) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
PubChem CID56965585
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)20-6-4-19(5-7-20)10-8-9(17-18-10)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyPQGFVCYQULISJE-UHFFFAOYSA-N
XLogP2.49
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate (CID 56965585) is tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The InChIKey is PQGFVCYQULISJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-12(2,3)22-11(21)20-6-4-19(5-7-20)10-8-9(17-18-10)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 56965585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).