3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile

C19H25N7O — CID 126914273

IUPAC3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3nnccc3C#N)CC2)n1
InChIInChI=1S/C19H25N7O/c1-19(2,3)16-4-5-17(27)26(23-16)13-10-24-8-11-25(12-9-24)18-15(14-20)6-7-21-22-18/h4-7H,8-13H2,1-3H3
InChIKeyYLMYMQHOANHCIN-UHFFFAOYSA-N
MW367.46 g/mol
LogP1.02
Rot. Bonds4

About 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile

3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 126914273) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID126914273
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3nnccc3C#N)CC2)n1
InChIInChI=1S/C19H25N7O/c1-19(2,3)16-4-5-17(27)26(23-16)13-10-24-8-11-25(12-9-24)18-15(14-20)6-7-21-22-18/h4-7H,8-13H2,1-3H3
InChIKeyYLMYMQHOANHCIN-UHFFFAOYSA-N
XLogP1.02
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile (CID 126914273) is 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile is CC(C)(C)c1ccc(=O)n(CCN2CCN(c3nnccc3C#N)CC2)n1.
What is the InChIKey of 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is YLMYMQHOANHCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-19(2,3)16-4-5-17(27)26(23-16)13-10-24-8-11-25(12-9-24)18-15(14-20)6-7-21-22-18/h4-7H,8-13H2,1-3H3.
What are the key properties of 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile?
3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 367.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 126914273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).