5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one

C20H16BrFN4O — CID 167062356

IUPAC5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one
SMILES[H]/N=C(\c1ccc(Br)cc1)c1nn(-c2c(F)cccc2C2CC2)c(=O)cc1N
InChIInChI=1S/C20H16BrFN4O/c21-13-8-6-12(7-9-13)18(24)19-16(23)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,24H,4-5,23H2/b24-18+
InChIKeyRRZUCTQSOSQYMS-HKOYGPOVSA-N
MW427.28 g/mol
LogP4.01
Rot. Bonds4

About 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one

5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one (PubChem CID 167062356) has the molecular formula C20H16BrFN4O and a molecular weight of 427.28 g/mol. Its IUPAC name is 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one
PubChem CID167062356
Molecular FormulaC20H16BrFN4O
Molecular Weight427.28 g/mol
Exact Mass426.05
IUPAC Name5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one
SMILES[H]/N=C(\c1ccc(Br)cc1)c1nn(-c2c(F)cccc2C2CC2)c(=O)cc1N
InChIInChI=1S/C20H16BrFN4O/c21-13-8-6-12(7-9-13)18(24)19-16(23)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,24H,4-5,23H2/b24-18+
InChIKeyRRZUCTQSOSQYMS-HKOYGPOVSA-N
XLogP4.01
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
CID 163289148
3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 163289170
6-(4-bromophenyl)-2-phenylpyridazin-3(2H)-one
CID 13842515
7-Bromo-2,5-dihydro-2-phenyl-3H-pyridazino[4,3-b]indol-3-one
CID 137239094

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one?
The IUPAC name of 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one (CID 167062356) is 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one is [H]/N=C(\c1ccc(Br)cc1)c1nn(-c2c(F)cccc2C2CC2)c(=O)cc1N.
What is the InChIKey of 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one?
The InChIKey is RRZUCTQSOSQYMS-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H16BrFN4O/c21-13-8-6-12(7-9-13)18(24)19-16(23)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,24H,4-5,23H2/b24-18+.
What are the key properties of 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one?
5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one has a molecular weight of 427.28 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-bromobenzenecarboximidoyl)-2-(2-cyclopropyl-6-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 167062356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).