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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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).