tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate

C13H19BrFN3O2 — CID 86729210

IUPACtert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCF)(n2cc(Br)cn2)C1
InChIInChI=1S/C13H19BrFN3O2/c1-12(2,3)20-11(19)17-8-13(9-17,4-5-15)18-7-10(14)6-16-18/h6-7H,4-5,8-9H2,1-3H3
InChIKeyYZAJNGOAVFKWGJ-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate

tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate (PubChem CID 86729210) has the molecular formula C13H19BrFN3O2 and a molecular weight of 348.22 g/mol. Its IUPAC name is tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate
PubChem CID86729210
Molecular FormulaC13H19BrFN3O2
Molecular Weight348.22 g/mol
Exact Mass347.06
IUPAC Nametert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCF)(n2cc(Br)cn2)C1
InChIInChI=1S/C13H19BrFN3O2/c1-12(2,3)20-11(19)17-8-13(9-17,4-5-15)18-7-10(14)6-16-18/h6-7H,4-5,8-9H2,1-3H3
InChIKeyYZAJNGOAVFKWGJ-UHFFFAOYSA-N
XLogP2.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480278
1-Boc-4-bromopyrazole
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tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 50986398
tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 67027735
tert-butyl 3-(2-fluoroethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 86729212
Tert-butyl 3-[(4-bromopyrazol-1-yl)methyl]-3-fluoroazetidine-1-carboxylate
CID 129251930
3-(4-Bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid
CID 141363288
Tert-butyl 4-[3-(4-bromopyrazol-1-yl)-2,2-difluoropropyl]piperazine-1-carboxylate
CID 167508325
Tert-butyl 4-(4-bromo-3-fluoro-1H-pyrazol-1-YL)piperidine-1-carboxylate
CID 168167220
Tert-butyl 3-(4-fluoropyrazol-1-yl)azetidine-1-carboxylate
CID 169611610
Tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate
CID 170598995
Tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 170625755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate (CID 86729210) is tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCF)(n2cc(Br)cn2)C1.
What is the InChIKey of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate?
The InChIKey is YZAJNGOAVFKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2/c1-12(2,3)20-11(19)17-8-13(9-17,4-5-15)18-7-10(14)6-16-18/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate?
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylate has a molecular weight of 348.22 g/mol, XLogP of 2.95, 3 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)-3-(2-fluoroethyl)azetidine-1-carboxylate is sourced from PubChem (CID 86729210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).