[2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

C14H22BrN3O — CID 112748457

IUPAC[2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCCC2CC(C)Br)n(C)n1
InChIInChI=1S/C14H22BrN3O/c1-4-11-9-13(17(3)16-11)14(19)18-7-5-6-12(18)8-10(2)15/h9-10,12H,4-8H2,1-3H3
InChIKeyHAOSBYNJAXMLLO-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.76
Rot. Bonds4

About [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

[2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 112748457) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID112748457
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name[2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCCC2CC(C)Br)n(C)n1
InChIInChI=1S/C14H22BrN3O/c1-4-11-9-13(17(3)16-11)14(19)18-7-5-6-12(18)8-10(2)15/h9-10,12H,4-8H2,1-3H3
InChIKeyHAOSBYNJAXMLLO-UHFFFAOYSA-N
XLogP2.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.76
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-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029176
methyl 2-[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-2-yl]acetate
CID 66122706
(3-ethyl-1-methylpyrazol-5-yl)-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 136558207
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069278
ethyl 1-(3-ethyl-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 66120366
(1,3-diethylpyrazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261829
(1,3-diethylpyrazol-5-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66122565
1-[1-(1,3-diethylpyrazole-5-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541209
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 66121036
(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80677421
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80678289

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 112748457) is [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCCC2CC(C)Br)n(C)n1.
What is the InChIKey of [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is HAOSBYNJAXMLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-11-9-13(17(3)16-11)14(19)18-7-5-6-12(18)8-10(2)15/h9-10,12H,4-8H2,1-3H3.
What are the key properties of [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
[2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 328.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromopropyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 112748457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).