4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile

C13H19N5O — CID 114395673

IUPAC4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile
SMILESCN1CCN(c2cnn(CCCC#N)c(=O)c2)CC1
InChIInChI=1S/C13H19N5O/c1-16-6-8-17(9-7-16)12-10-13(19)18(15-11-12)5-3-2-4-14/h10-11H,2-3,5-9H2,1H3
InChIKeyITRYIKVOCCQMOL-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.30
Rot. Bonds4

About 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile

4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile (PubChem CID 114395673) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile
PubChem CID114395673
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile
SMILESCN1CCN(c2cnn(CCCC#N)c(=O)c2)CC1
InChIInChI=1S/C13H19N5O/c1-16-6-8-17(9-7-16)12-10-13(19)18(15-11-12)5-3-2-4-14/h10-11H,2-3,5-9H2,1H3
InChIKeyITRYIKVOCCQMOL-UHFFFAOYSA-N
XLogP0.30
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile (CID 114395673) is 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile is CN1CCN(c2cnn(CCCC#N)c(=O)c2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile?
The InChIKey is ITRYIKVOCCQMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-16-6-8-17(9-7-16)12-10-13(19)18(15-11-12)5-3-2-4-14/h10-11H,2-3,5-9H2,1H3.
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile?
4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile has a molecular weight of 261.33 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile is sourced from PubChem (CID 114395673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).