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

C11H18BrN3 — CID 130691382

IUPAC4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(N2CC(C)(C)C2)c1CBr
InChIInChI=1S/C11H18BrN3/c1-8-9(5-12)10(14(4)13-8)15-6-11(2,3)7-15/h5-7H2,1-4H3
InChIKeyWXKJJQZPXSCGDR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.47
Rot. Bonds2

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

4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole (PubChem CID 130691382) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole
PubChem CID130691382
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(N2CC(C)(C)C2)c1CBr
InChIInChI=1S/C11H18BrN3/c1-8-9(5-12)10(14(4)13-8)15-6-11(2,3)7-15/h5-7H2,1-4H3
InChIKeyWXKJJQZPXSCGDR-UHFFFAOYSA-N
XLogP2.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 130547741
4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
CID 107080851
2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine
CID 107079291
4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
CID 107085118
1-[1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]piperidine
CID 107083333
4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole
CID 107084959
[5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 65283757
4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine
CID 107080299
4-(bromomethyl)-5-(4-chloropyrazol-1-yl)-1,3-dimethylpyrazole
CID 107085845
1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-4-methylpiperazine
CID 28964290
1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-5,6-dimethylbenzimidazole
CID 107085724
1-[5-(4,4-diethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 63158522

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole (CID 130691382) is 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole is Cc1nn(C)c(N2CC(C)(C)C2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole?
The InChIKey is WXKJJQZPXSCGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-8-9(5-12)10(14(4)13-8)15-6-11(2,3)7-15/h5-7H2,1-4H3.
What are the key properties of 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole has a molecular weight of 272.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole is sourced from PubChem (CID 130691382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).