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

C12H18BrN3O — CID 106839312

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCC(Br)C1CCN(C(=O)c2ccnn2C)CC1
InChIInChI=1S/C12H18BrN3O/c1-9(13)10-4-7-16(8-5-10)12(17)11-3-6-14-15(11)2/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyMATYFJASGSLMNT-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.06
Rot. Bonds2

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

[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 106839312) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID106839312
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCC(Br)C1CCN(C(=O)c2ccnn2C)CC1
InChIInChI=1S/C12H18BrN3O/c1-9(13)10-4-7-16(8-5-10)12(17)11-3-6-14-15(11)2/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyMATYFJASGSLMNT-UHFFFAOYSA-N
XLogP2.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.06
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

1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 114683538
(3R)-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917576
1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918339
[4-(2-methoxyethoxy)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91918286
(2-methylpyrazol-3-yl)-piperazin-1-ylmethanone;dihydrochloride
CID 126965683
[4-(2-aminoethoxy)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 82692044
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 81485227
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691311
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 106839225
1-(2-methylpyrazole-3-carbonyl)azetidine-2-carboxylic acid
CID 131052375
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 106839312) is [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is CC(Br)C1CCN(C(=O)c2ccnn2C)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is MATYFJASGSLMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9(13)10-4-7-16(8-5-10)12(17)11-3-6-14-15(11)2/h3,6,9-10H,4-5,7-8H2,1-2H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 300.20 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 106839312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).