6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one

C21H17BrN4O — CID 70053504

IUPAC6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one
SMILESCCn1nc(-c2cccc(Br)c2)cc(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C21H17BrN4O/c1-2-26-21(27)19(11-18(25-26)14-7-5-8-16(22)10-14)24-20-13-23-12-15-6-3-4-9-17(15)20/h3-13,24H,2H2,1H3
InChIKeyREIFLOMWYKGIGL-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.98
Rot. Bonds4

About 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one

6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one (PubChem CID 70053504) has the molecular formula C21H17BrN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one
PubChem CID70053504
Molecular FormulaC21H17BrN4O
Molecular Weight421.30 g/mol
Exact Mass420.06
IUPAC Name6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one
SMILESCCn1nc(-c2cccc(Br)c2)cc(Nc2cncc3ccccc23)c1=O
InChIInChI=1S/C21H17BrN4O/c1-2-26-21(27)19(11-18(25-26)14-7-5-8-16(22)10-14)24-20-13-23-12-15-6-3-4-9-17(15)20/h3-13,24H,2H2,1H3
InChIKeyREIFLOMWYKGIGL-UHFFFAOYSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one?
The IUPAC name of 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one (CID 70053504) is 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one.
What is the SMILES notation for 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one?
The canonical SMILES for 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one is CCn1nc(-c2cccc(Br)c2)cc(Nc2cncc3ccccc23)c1=O.
What is the InChIKey of 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one?
The InChIKey is REIFLOMWYKGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O/c1-2-26-21(27)19(11-18(25-26)14-7-5-8-16(22)10-14)24-20-13-23-12-15-6-3-4-9-17(15)20/h3-13,24H,2H2,1H3.
What are the key properties of 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one?
6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one has a molecular weight of 421.30 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-2-ethyl-4-(isoquinolin-4-ylamino)pyridazin-3-one is sourced from PubChem (CID 70053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).