(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone

C11H16BrN3O — CID 114683538

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
SMILESCC1CN(C(=O)c2ccnn2C)CCC1Br
InChIInChI=1S/C11H16BrN3O/c1-8-7-15(6-4-9(8)12)11(16)10-3-5-13-14(10)2/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyHDGKUPAHOROWKL-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.67
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone (PubChem CID 114683538) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
PubChem CID114683538
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
SMILESCC1CN(C(=O)c2ccnn2C)CCC1Br
InChIInChI=1S/C11H16BrN3O/c1-8-7-15(6-4-9(8)12)11(16)10-3-5-13-14(10)2/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyHDGKUPAHOROWKL-UHFFFAOYSA-N
XLogP1.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.67
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-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918339
(3R)-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917576
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 61297196
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119379296
[(3S)-3-methylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 81428793
3-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-4-one
CID 114499805
(3-amino-5-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 79993620
[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 106839312
(2-methylpyrazol-3-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921429
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
(4-bromo-3-methylpiperidin-1-yl)-(furan-2-yl)methanone
CID 114683288
(2-methylpyrazol-3-yl)-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 124725379

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone (CID 114683538) is (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone is CC1CN(C(=O)c2ccnn2C)CCC1Br.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone?
The InChIKey is HDGKUPAHOROWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8-7-15(6-4-9(8)12)11(16)10-3-5-13-14(10)2/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone has a molecular weight of 286.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 114683538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).