tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate

C12H16BrF2N3O2 — CID 175861570

IUPACtert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Br)c(C(F)F)n2)C1
InChIInChI=1S/C12H16BrF2N3O2/c1-12(2,3)20-11(19)17-4-7(5-17)18-6-8(13)9(16-18)10(14)15/h6-7,10H,4-5H2,1-3H3
InChIKeyYQJVQSFVTXLVQX-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 175861570) has the molecular formula C12H16BrF2N3O2 and a molecular weight of 352.18 g/mol. Its IUPAC name is tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID175861570
Molecular FormulaC12H16BrF2N3O2
Molecular Weight352.18 g/mol
Exact Mass351.04
IUPAC Nametert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Br)c(C(F)F)n2)C1
InChIInChI=1S/C12H16BrF2N3O2/c1-12(2,3)20-11(19)17-4-7(5-17)18-6-8(13)9(16-18)10(14)15/h6-7,10H,4-5H2,1-3H3
InChIKeyYQJVQSFVTXLVQX-UHFFFAOYSA-N
XLogP3.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.38
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-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate (CID 175861570) is tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(Br)c(C(F)F)n2)C1.
What is the InChIKey of tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is YQJVQSFVTXLVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N3O2/c1-12(2,3)20-11(19)17-4-7(5-17)18-6-8(13)9(16-18)10(14)15/h6-7,10H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.38, 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-bromo-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 175861570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).