2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine

C13H17BrN4 — CID 80635056

IUPAC2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine
SMILESCc1cc(CCN)cnc1-n1nc(C)c(Br)c1C
InChIInChI=1S/C13H17BrN4/c1-8-6-11(4-5-15)7-16-13(8)18-10(3)12(14)9(2)17-18/h6-7H,4-5,15H2,1-3H3
InChIKeyCKVFLMGKSPZZLX-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.46
Rot. Bonds3

About 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine

2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine (PubChem CID 80635056) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine
PubChem CID80635056
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine
SMILESCc1cc(CCN)cnc1-n1nc(C)c(Br)c1C
InChIInChI=1S/C13H17BrN4/c1-8-6-11(4-5-15)7-16-13(8)18-10(3)12(14)9(2)17-18/h6-7H,4-5,15H2,1-3H3
InChIKeyCKVFLMGKSPZZLX-UHFFFAOYSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine?
The IUPAC name of 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine (CID 80635056) is 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine.
What is the SMILES notation for 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine?
The canonical SMILES for 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine is Cc1cc(CCN)cnc1-n1nc(C)c(Br)c1C.
What is the InChIKey of 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine?
The InChIKey is CKVFLMGKSPZZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-8-6-11(4-5-15)7-16-13(8)18-10(3)12(14)9(2)17-18/h6-7H,4-5,15H2,1-3H3.
What are the key properties of 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine?
2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]ethanamine is sourced from PubChem (CID 80635056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).