[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C13H20BrN3O2 — CID 114219198

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(OCCBr)CC2)nn1C
InChIInChI=1S/C13H20BrN3O2/c1-10-9-12(15-16(10)2)13(18)17-6-3-11(4-7-17)19-8-5-14/h9,11H,3-8H2,1-2H3
InChIKeyGFZUJJJQNWOZQI-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.74
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 114219198) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID114219198
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(OCCBr)CC2)nn1C
InChIInChI=1S/C13H20BrN3O2/c1-10-9-12(15-16(10)2)13(18)17-6-3-11(4-7-17)19-8-5-14/h9,11H,3-8H2,1-2H3
InChIKeyGFZUJJJQNWOZQI-UHFFFAOYSA-N
XLogP1.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1,5-dimethylpyrazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646076
methyl 2-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]acetate
CID 169284591
(1,5-dimethylpyrazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646075
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
(3-chloropyrrolidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 130485656
[4-(1-aminoethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 119518635
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 82701331
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 86953636
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993
[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672782
(1,5-dimethylpyrazol-3-yl)-[4-[(3S)-3-(2-methoxyethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]methanone
CID 164635962

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 114219198) is [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(OCCBr)CC2)nn1C.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is GFZUJJJQNWOZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-10-9-12(15-16(10)2)13(18)17-6-3-11(4-7-17)19-8-5-14/h9,11H,3-8H2,1-2H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 330.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 114219198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).