5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole

C9H14BrN3 — CID 130547741

IUPAC5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(N2CCC2)c1CBr
InChIInChI=1S/C9H14BrN3/c1-7-8(6-10)9(12(2)11-7)13-4-3-5-13/h3-6H2,1-2H3
InChIKeyNZSNKXRKKFEHSL-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.83
Rot. Bonds2

About 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole

5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole (PubChem CID 130547741) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
PubChem CID130547741
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(N2CCC2)c1CBr
InChIInChI=1S/C9H14BrN3/c1-7-8(6-10)9(12(2)11-7)13-4-3-5-13/h3-6H2,1-2H3
InChIKeyNZSNKXRKKFEHSL-UHFFFAOYSA-N
XLogP1.83
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole (CID 130547741) is 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole is Cc1nn(C)c(N2CCC2)c1CBr.
What is the InChIKey of 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole?
The InChIKey is NZSNKXRKKFEHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-7-8(6-10)9(12(2)11-7)13-4-3-5-13/h3-6H2,1-2H3.
What are the key properties of 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole?
5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole has a molecular weight of 244.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 130547741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).