tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate

C12H17BrFN3O2 — CID 129251930

IUPACtert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(Cn2cc(Br)cn2)C1
InChIInChI=1S/C12H17BrFN3O2/c1-11(2,3)19-10(18)16-6-12(14,7-16)8-17-5-9(13)4-15-17/h4-5H,6-8H2,1-3H3
InChIKeyCADWXTBQYGEBQO-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 129251930) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID129251930
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Nametert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(Cn2cc(Br)cn2)C1
InChIInChI=1S/C12H17BrFN3O2/c1-11(2,3)19-10(18)16-6-12(14,7-16)8-17-5-9(13)4-15-17/h4-5H,6-8H2,1-3H3
InChIKeyCADWXTBQYGEBQO-UHFFFAOYSA-N
XLogP2.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate (CID 129251930) is tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(Cn2cc(Br)cn2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is CADWXTBQYGEBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-11(2,3)19-10(18)16-6-12(14,7-16)8-17-5-9(13)4-15-17/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 334.19 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 129251930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).