tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate

C13H19BrFN3O2 — CID 170624665

IUPACtert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(Br)c2F)CC1
InChIInChI=1S/C13H19BrFN3O2/c1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-11(15)10(14)8-16-18/h8-9H,4-7H2,1-3H3
InChIKeyPRXMZZFPGBTNIT-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 170624665) has the molecular formula C13H19BrFN3O2 and a molecular weight of 348.22 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID170624665
Molecular FormulaC13H19BrFN3O2
Molecular Weight348.22 g/mol
Exact Mass347.06
IUPAC Nametert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(Br)c2F)CC1
InChIInChI=1S/C13H19BrFN3O2/c1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-11(15)10(14)8-16-18/h8-9H,4-7H2,1-3H3
InChIKeyPRXMZZFPGBTNIT-UHFFFAOYSA-N
XLogP3.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate (CID 170624665) is tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(Br)c2F)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is PRXMZZFPGBTNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2/c1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-11(15)10(14)8-16-18/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 348.22 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 170624665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).