3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine

C12H19Br2N3 — CID 102960670

IUPAC3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine
SMILESCc1nn(C)c(CN2CCC(C)C(Br)C2)c1Br
InChIInChI=1S/C12H19Br2N3/c1-8-4-5-17(6-10(8)13)7-11-12(14)9(2)15-16(11)3/h8,10H,4-7H2,1-3H3
InChIKeyFEOIUQXCRIJVDO-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.10
Rot. Bonds2

About 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine

3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine (PubChem CID 102960670) has the molecular formula C12H19Br2N3 and a molecular weight of 365.11 g/mol. Its IUPAC name is 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine
PubChem CID102960670
Molecular FormulaC12H19Br2N3
Molecular Weight365.11 g/mol
Exact Mass362.99
IUPAC Name3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine
SMILESCc1nn(C)c(CN2CCC(C)C(Br)C2)c1Br
InChIInChI=1S/C12H19Br2N3/c1-8-4-5-17(6-10(8)13)7-11-12(14)9(2)15-16(11)3/h8,10H,4-7H2,1-3H3
InChIKeyFEOIUQXCRIJVDO-UHFFFAOYSA-N
XLogP3.10
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.10
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

4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 79183615
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976270
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpiperidin-4-amine
CID 120839768
(2S,6R)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 104960036
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79609066
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943603
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680270
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114780668
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338154
3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
CID 102960545
1-[4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 136538406
2-[(3-bromo-4-methylpiperidin-1-yl)methyl]pyridine
CID 102960286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine?
The IUPAC name of 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine (CID 102960670) is 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine.
What is the SMILES notation for 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine?
The canonical SMILES for 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine is Cc1nn(C)c(CN2CCC(C)C(Br)C2)c1Br.
What is the InChIKey of 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine?
The InChIKey is FEOIUQXCRIJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2N3/c1-8-4-5-17(6-10(8)13)7-11-12(14)9(2)15-16(11)3/h8,10H,4-7H2,1-3H3.
What are the key properties of 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine?
3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine has a molecular weight of 365.11 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpiperidine is sourced from PubChem (CID 102960670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).