3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole

C13H23N3 — CID 79451419

IUPAC3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC2(C)CNC2)n1
InChIInChI=1S/C13H23N3/c1-4-12(5-2)16-7-6-11(15-16)8-13(3)9-14-10-13/h6-7,12,14H,4-5,8-10H2,1-3H3
InChIKeyBIURFQBORMZCPF-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.40
Rot. Bonds5

About 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole

3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole (PubChem CID 79451419) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole
PubChem CID79451419
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(CC2(C)CNC2)n1
InChIInChI=1S/C13H23N3/c1-4-12(5-2)16-7-6-11(15-16)8-13(3)9-14-10-13/h6-7,12,14H,4-5,8-10H2,1-3H3
InChIKeyBIURFQBORMZCPF-UHFFFAOYSA-N
XLogP2.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole?
The IUPAC name of 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole (CID 79451419) is 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(CC2(C)CNC2)n1.
What is the InChIKey of 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole?
The InChIKey is BIURFQBORMZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-12(5-2)16-7-6-11(15-16)8-13(3)9-14-10-13/h6-7,12,14H,4-5,8-10H2,1-3H3.
What are the key properties of 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole?
3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole has a molecular weight of 221.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole is sourced from PubChem (CID 79451419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).