[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone

C9H11Br2N3O — CID 164646845

IUPAC[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(Br)c(C(=O)N2CC(CBr)C2)n1
InChIInChI=1S/C9H11Br2N3O/c1-13-5-7(11)8(12-13)9(15)14-3-6(2-10)4-14/h5-6H,2-4H2,1H3
InChIKeyWWCZWRJXGJAJHS-UHFFFAOYSA-N
MW337.02 g/mol
LogP1.65
Rot. Bonds2

About [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone

[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone (PubChem CID 164646845) has the molecular formula C9H11Br2N3O and a molecular weight of 337.02 g/mol. Its IUPAC name is [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
PubChem CID164646845
Molecular FormulaC9H11Br2N3O
Molecular Weight337.02 g/mol
Exact Mass334.93
IUPAC Name[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(Br)c(C(=O)N2CC(CBr)C2)n1
InChIInChI=1S/C9H11Br2N3O/c1-13-5-7(11)8(12-13)9(15)14-3-6(2-10)4-14/h5-6H,2-4H2,1H3
InChIKeyWWCZWRJXGJAJHS-UHFFFAOYSA-N
XLogP1.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.02
LogP ≤ 51.65
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

(4-bromo-1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 844633
(4-bromo-1-methylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 559877
(4-bromo-1-methylpyrazol-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 171384981
(4-amino-1-methylpyrazol-3-yl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107211043
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116
(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 24810866
4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide
CID 19575677
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 903263
(4-amino-1-methylpyrazol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 65354702
2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 24810974
(4-amino-1-methylpyrazol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 65354873

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone (CID 164646845) is [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone is Cn1cc(Br)c(C(=O)N2CC(CBr)C2)n1.
What is the InChIKey of [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The InChIKey is WWCZWRJXGJAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2N3O/c1-13-5-7(11)8(12-13)9(15)14-3-6(2-10)4-14/h5-6H,2-4H2,1H3.
What are the key properties of [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone has a molecular weight of 337.02 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 164646845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).