3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile

C21H27N7O — CID 171327434

IUPAC3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)c1
InChIInChI=1S/C21H27N7O/c22-17-18-2-1-3-19(16-18)26-10-12-28(13-11-26)21-5-4-20(23-24-21)27-8-6-25(7-9-27)14-15-29/h1-5,16,29H,6-15H2
InChIKeyCZASHRBMVSDTSL-UHFFFAOYSA-N
MW393.50 g/mol
LogP0.79
Rot. Bonds5

About 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile

3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile (PubChem CID 171327434) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile
PubChem CID171327434
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)c1
InChIInChI=1S/C21H27N7O/c22-17-18-2-1-3-19(16-18)26-10-12-28(13-11-26)21-5-4-20(23-24-21)27-8-6-25(7-9-27)14-15-29/h1-5,16,29H,6-15H2
InChIKeyCZASHRBMVSDTSL-UHFFFAOYSA-N
XLogP0.79
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
3-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]benzonitrile
CID 171326896
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 62491107
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
CID 166832836
2-[4-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 171701163
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile (CID 171327434) is 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile is N#Cc1cccc(N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)c1.
What is the InChIKey of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile?
The InChIKey is CZASHRBMVSDTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c22-17-18-2-1-3-19(16-18)26-10-12-28(13-11-26)21-5-4-20(23-24-21)27-8-6-25(7-9-27)14-15-29/h1-5,16,29H,6-15H2.
What are the key properties of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile?
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile has a molecular weight of 393.50 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171327434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).