tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate

C15H23BrF2N4O2 — CID 167508325

IUPACtert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)Cn2cc(Br)cn2)CC1
InChIInChI=1S/C15H23BrF2N4O2/c1-14(2,3)24-13(23)21-6-4-20(5-7-21)10-15(17,18)11-22-9-12(16)8-19-22/h8-9H,4-7,10-11H2,1-3H3
InChIKeyRHIXMPJNTXKLHL-UHFFFAOYSA-N
MW409.28 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate (PubChem CID 167508325) has the molecular formula C15H23BrF2N4O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate
PubChem CID167508325
Molecular FormulaC15H23BrF2N4O2
Molecular Weight409.28 g/mol
Exact Mass408.10
IUPAC Nametert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)Cn2cc(Br)cn2)CC1
InChIInChI=1S/C15H23BrF2N4O2/c1-14(2,3)24-13(23)21-6-4-20(5-7-21)10-15(17,18)11-22-9-12(16)8-19-22/h8-9H,4-7,10-11H2,1-3H3
InChIKeyRHIXMPJNTXKLHL-UHFFFAOYSA-N
XLogP2.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate (CID 167508325) is tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)Cn2cc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate?
The InChIKey is RHIXMPJNTXKLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrF2N4O2/c1-14(2,3)24-13(23)21-6-4-20(5-7-21)10-15(17,18)11-22-9-12(16)8-19-22/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate has a molecular weight of 409.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate is sourced from PubChem (CID 167508325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).