6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C14H8BrCl2FN4O — CID 163375619

IUPAC6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1c(F)cc(O)cc1Cl)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C14H8BrCl2FN4O/c15-6-1-11-12(17)8(4-20-22(11)5-6)14(19)21-13-9(16)2-7(23)3-10(13)18/h1-5,23H,(H2,19,21)
InChIKeyQQVSUYDKTPRJQH-UHFFFAOYSA-N
MW418.05 g/mol
LogP4.29
Rot. Bonds2

About 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375619) has the molecular formula C14H8BrCl2FN4O and a molecular weight of 418.05 g/mol. Its IUPAC name is 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375619
Molecular FormulaC14H8BrCl2FN4O
Molecular Weight418.05 g/mol
Exact Mass415.92
IUPAC Name6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1c(F)cc(O)cc1Cl)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C14H8BrCl2FN4O/c15-6-1-11-12(17)8(4-20-22(11)5-6)14(19)21-13-9(16)2-7(23)3-10(13)18/h1-5,23H,(H2,19,21)
InChIKeyQQVSUYDKTPRJQH-UHFFFAOYSA-N
XLogP4.29
TPSA75.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.05
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375619) is 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1c(F)cc(O)cc1Cl)c1cnn2cc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is QQVSUYDKTPRJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2FN4O/c15-6-1-11-12(17)8(4-20-22(11)5-6)14(19)21-13-9(16)2-7(23)3-10(13)18/h1-5,23H,(H2,19,21).
What are the key properties of 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 418.05 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-N'-(2-chloro-6-fluoro-4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).