4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile

C23H21N5O3S — CID 86723223

IUPAC4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile
SMILESCCn1cnc2c(-c3ccc(C#N)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChIInChI=1S/C23H21N5O3S/c1-4-28-14-25-22-20(13-26-27-23(22)28)15-6-7-16(12-24)19(10-15)18-9-8-17(11-21(18)31-3)32(29,30)5-2/h6-11,13-14H,4-5H2,1-3H3
InChIKeyBCKXUOMPUAEZRN-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.85
Rot. Bonds6

About 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile

4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile (PubChem CID 86723223) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile
PubChem CID86723223
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile
SMILESCCn1cnc2c(-c3ccc(C#N)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChIInChI=1S/C23H21N5O3S/c1-4-28-14-25-22-20(13-26-27-23(22)28)15-6-7-16(12-24)19(10-15)18-9-8-17(11-21(18)31-3)32(29,30)5-2/h6-11,13-14H,4-5H2,1-3H3
InChIKeyBCKXUOMPUAEZRN-UHFFFAOYSA-N
XLogP3.85
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile?
The IUPAC name of 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile (CID 86723223) is 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile is CCn1cnc2c(-c3ccc(C#N)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21.
What is the InChIKey of 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile?
The InChIKey is BCKXUOMPUAEZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-4-28-14-25-22-20(13-26-27-23(22)28)15-6-7-16(12-24)19(10-15)18-9-8-17(11-21(18)31-3)32(29,30)5-2/h6-11,13-14H,4-5H2,1-3H3.
What are the key properties of 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile?
4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile has a molecular weight of 447.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-(4-ethylsulfonyl-2-methoxyphenyl)benzonitrile is sourced from PubChem (CID 86723223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).