[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C11H16BrN3O — CID 102802318

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C11H16BrN3O/c1-8-10(7-14(2)13-8)11(16)15-4-3-9(5-12)6-15/h7,9H,3-6H2,1-2H3
InChIKeyYIMPZLOAFVEVQQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.59
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 102802318) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID102802318
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C11H16BrN3O/c1-8-10(7-14(2)13-8)11(16)15-4-3-9(5-12)6-15/h7,9H,3-6H2,1-2H3
InChIKeyYIMPZLOAFVEVQQ-UHFFFAOYSA-N
XLogP1.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.59
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-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802438
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 130521226
(1,3-dimethylpyrazol-4-yl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 102801015
(3S)-N-cyclopentyl-1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 92633358
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811396
(1,3-dimethylpyrazol-4-yl)-[3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 129007520
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(3-ethyl-1-methylpyrazol-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103894434
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
(1,3-dimethylpyrazol-4-yl)-[3-ethyl-4-(propylamino)piperidin-1-yl]methanone
CID 102801020
1-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethylazetidine-3-carboxamide
CID 73440376
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 102802318) is [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is YIMPZLOAFVEVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8-10(7-14(2)13-8)11(16)15-4-3-9(5-12)6-15/h7,9H,3-6H2,1-2H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 286.17 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 102802318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).