5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane

C18H29BrN4 — CID 145328777

IUPAC5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane
SMILESCC.CC.CC.Cc1nn(C)cc1-c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C12H11BrN4.3C2H6/c1-7-10(6-17(2)16-7)11-4-8-3-9(13)5-14-12(8)15-11;3*1-2/h3-6H,1-2H3,(H,14,15);3*1-2H3
InChIKeyDWZVVQWNDLIWGQ-UHFFFAOYSA-N
MW381.36 g/mol
LogP6.11
Rot. Bonds1

About 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane

5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane (PubChem CID 145328777) has the molecular formula C18H29BrN4 and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane.

Molecular Properties

Compound Name5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane
PubChem CID145328777
Molecular FormulaC18H29BrN4
Molecular Weight381.36 g/mol
Exact Mass380.16
IUPAC Name5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane
SMILESCC.CC.CC.Cc1nn(C)cc1-c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C12H11BrN4.3C2H6/c1-7-10(6-17(2)16-7)11-4-8-3-9(13)5-14-12(8)15-11;3*1-2/h3-6H,1-2H3,(H,14,15);3*1-2H3
InChIKeyDWZVVQWNDLIWGQ-UHFFFAOYSA-N
XLogP6.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane?
The IUPAC name of 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane (CID 145328777) is 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane.
What is the SMILES notation for 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane?
The canonical SMILES for 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane is CC.CC.CC.Cc1nn(C)cc1-c1cc2cc(Br)cnc2[nH]1.
What is the InChIKey of 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane?
The InChIKey is DWZVVQWNDLIWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4.3C2H6/c1-7-10(6-17(2)16-7)11-4-8-3-9(13)5-14-12(8)15-11;3*1-2/h3-6H,1-2H3,(H,14,15);3*1-2H3.
What are the key properties of 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane?
5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane has a molecular weight of 381.36 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;ethane is sourced from PubChem (CID 145328777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).