[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C13H20BrN3O — CID 102802319

IUPAC[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCCC1CCCBr
InChIInChI=1S/C13H20BrN3O/c1-10-12(9-16(2)15-10)13(18)17-8-4-6-11(17)5-3-7-14/h9,11H,3-8H2,1-2H3
InChIKeyOYPFBATZSYMBFZ-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.51
Rot. Bonds4

About [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 102802319) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID102802319
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCCC1CCCBr
InChIInChI=1S/C13H20BrN3O/c1-10-12(9-16(2)15-10)13(18)17-8-4-6-11(17)5-3-7-14/h9,11H,3-8H2,1-2H3
InChIKeyOYPFBATZSYMBFZ-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189
1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 102801589
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80676222
[2-(3-bromopropyl)pyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 80676172
(3-ethyl-1-methylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 102811060
(1,5-dimethylpyrazol-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076306
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 71811402
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
(3-tert-butyl-1-methylpyrazol-4-yl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 45285709
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 102802319) is [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCCC1CCCBr.
What is the InChIKey of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is OYPFBATZSYMBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10-12(9-16(2)15-10)13(18)17-8-4-6-11(17)5-3-7-14/h9,11H,3-8H2,1-2H3.
What are the key properties of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 314.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 102802319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).