1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine

C12H17BrClN3 — CID 114836752

IUPAC1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C12H17BrClN3/c1-9(2)16-3-5-17(6-4-16)12-11(13)7-10(14)8-15-12/h7-9H,3-6H2,1-2H3
InChIKeyXGMISICDHFXBFA-UHFFFAOYSA-N
MW318.65 g/mol
LogP3.03
Rot. Bonds2

About 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine

1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine (PubChem CID 114836752) has the molecular formula C12H17BrClN3 and a molecular weight of 318.65 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine
PubChem CID114836752
Molecular FormulaC12H17BrClN3
Molecular Weight318.65 g/mol
Exact Mass317.03
IUPAC Name1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C12H17BrClN3/c1-9(2)16-3-5-17(6-4-16)12-11(13)7-10(14)8-15-12/h7-9H,3-6H2,1-2H3
InChIKeyXGMISICDHFXBFA-UHFFFAOYSA-N
XLogP3.03
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine?
The IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine (CID 114836752) is 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ncc(Cl)cc2Br)CC1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine?
The InChIKey is XGMISICDHFXBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3/c1-9(2)16-3-5-17(6-4-16)12-11(13)7-10(14)8-15-12/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine?
1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine has a molecular weight of 318.65 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine is sourced from PubChem (CID 114836752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).