1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H25BrN4 — CID 102681461

IUPAC1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1nn(CC)c(CN2CCCC3CNCC32)c1Br
InChIInChI=1S/C15H25BrN4/c1-3-12-15(16)14(20(4-2)18-12)10-19-7-5-6-11-8-17-9-13(11)19/h11,13,17H,3-10H2,1-2H3
InChIKeyLEUWNFCVIOUDEC-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.41
Rot. Bonds4

About 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681461) has the molecular formula C15H25BrN4 and a molecular weight of 341.30 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681461
Molecular FormulaC15H25BrN4
Molecular Weight341.30 g/mol
Exact Mass340.13
IUPAC Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1nn(CC)c(CN2CCCC3CNCC32)c1Br
InChIInChI=1S/C15H25BrN4/c1-3-12-15(16)14(20(4-2)18-12)10-19-7-5-6-11-8-17-9-13(11)19/h11,13,17H,3-10H2,1-2H3
InChIKeyLEUWNFCVIOUDEC-UHFFFAOYSA-N
XLogP2.41
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681461) is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CCc1nn(CC)c(CN2CCCC3CNCC32)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is LEUWNFCVIOUDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4/c1-3-12-15(16)14(20(4-2)18-12)10-19-7-5-6-11-8-17-9-13(11)19/h11,13,17H,3-10H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 341.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).