[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone

C13H20BrN3O — CID 102811396

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1CCC(CCBr)C1
InChIInChI=1S/C13H20BrN3O/c1-3-12-11(9-16(2)15-12)13(18)17-7-5-10(8-17)4-6-14/h9-10H,3-8H2,1-2H3
InChIKeyAFAGLMMWTSNQEU-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.23
Rot. Bonds4

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone (PubChem CID 102811396) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
PubChem CID102811396
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1CCC(CCBr)C1
InChIInChI=1S/C13H20BrN3O/c1-3-12-11(9-16(2)15-12)13(18)17-7-5-10(8-17)4-6-14/h9-10H,3-8H2,1-2H3
InChIKeyAFAGLMMWTSNQEU-UHFFFAOYSA-N
XLogP2.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.23
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

(3-ethyl-1-methylpyrazol-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103894434
(3-ethyl-1-methylpyrazol-4-yl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 102810985
(3-ethyl-1-methylpyrazol-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104920830
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811080
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
[4-(ethylamino)-3-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102809877
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102809881
4-(3-ethyl-1-methylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 102810153
2-[4-(3-ethyl-1-methylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 102810250
(3-ethyl-1-methylpyrazol-4-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 102811050
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
[4-(2-aminoethyl)piperazin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102809897

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone (CID 102811396) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone is CCc1nn(C)cc1C(=O)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The InChIKey is AFAGLMMWTSNQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-12-11(9-16(2)15-12)13(18)17-7-5-10(8-17)4-6-14/h9-10H,3-8H2,1-2H3.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone has a molecular weight of 314.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 102811396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).