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

C12H18BrN3O2 — CID 59599423

IUPACtert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3
InChIKeyBHYQYLDHRJZEDD-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.51
Rot. Bonds2

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

tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 59599423) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID59599423
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Nametert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3
InChIKeyBHYQYLDHRJZEDD-UHFFFAOYSA-N
XLogP2.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.51
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]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate (CID 59599423) is tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is BHYQYLDHRJZEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-9(6-15)7-16-8-10(13)4-14-16/h4,8-9H,5-7H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 316.20 g/mol, XLogP of 2.51, 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]azetidine-1-carboxylate is sourced from PubChem (CID 59599423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).