3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid

C9H11BrFN3O2 — CID 141363288

IUPAC3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CCF)(n2cc(Br)cn2)C1
InChIInChI=1S/C9H11BrFN3O2/c10-7-3-12-14(4-7)9(1-2-11)5-13(6-9)8(15)16/h3-4H,1-2,5-6H2,(H,15,16)
InChIKeyPCKPENCLMADKMD-UHFFFAOYSA-N
MW292.11 g/mol
LogP1.69
Rot. Bonds3

About 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid

3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid (PubChem CID 141363288) has the molecular formula C9H11BrFN3O2 and a molecular weight of 292.11 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid
PubChem CID141363288
Molecular FormulaC9H11BrFN3O2
Molecular Weight292.11 g/mol
Exact Mass291.00
IUPAC Name3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CCF)(n2cc(Br)cn2)C1
InChIInChI=1S/C9H11BrFN3O2/c10-7-3-12-14(4-7)9(1-2-11)5-13(6-9)8(15)16/h3-4H,1-2,5-6H2,(H,15,16)
InChIKeyPCKPENCLMADKMD-UHFFFAOYSA-N
XLogP1.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid (CID 141363288) is 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid is O=C(O)N1CC(CCF)(n2cc(Br)cn2)C1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid?
The InChIKey is PCKPENCLMADKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3O2/c10-7-3-12-14(4-7)9(1-2-11)5-13(6-9)8(15)16/h3-4H,1-2,5-6H2,(H,15,16).
What are the key properties of 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid?
3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid has a molecular weight of 292.11 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-3-(2-fluoroethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 141363288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).