2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile

C12H16N4O — CID 114395748

IUPAC2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
SMILESCC1CCCN(c2cnn(CC#N)c(=O)c2)C1
InChIInChI=1S/C12H16N4O/c1-10-3-2-5-15(9-10)11-7-12(17)16(6-4-13)14-8-11/h7-8,10H,2-3,5-6,9H2,1H3
InChIKeyKPTJETQIUZXRHG-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.00
Rot. Bonds2

About 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile

2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile (PubChem CID 114395748) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
PubChem CID114395748
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
SMILESCC1CCCN(c2cnn(CC#N)c(=O)c2)C1
InChIInChI=1S/C12H16N4O/c1-10-3-2-5-15(9-10)11-7-12(17)16(6-4-13)14-8-11/h7-8,10H,2-3,5-6,9H2,1H3
InChIKeyKPTJETQIUZXRHG-UHFFFAOYSA-N
XLogP1.00
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319
2-[(2S)-2-aminopropyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 104920926
2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114394465
2-(2-hydroxybutyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396727
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
2-(2-aminopentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395377
2-(2-hydroxypentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114397165
3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394160
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394158
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395614
5-(3-methylpiperidin-1-yl)-2-(piperidin-3-ylmethyl)pyridazin-3-one
CID 114395972
2-[(5-bromothiophen-2-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile (CID 114395748) is 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile is CC1CCCN(c2cnn(CC#N)c(=O)c2)C1.
What is the InChIKey of 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile?
The InChIKey is KPTJETQIUZXRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-10-3-2-5-15(9-10)11-7-12(17)16(6-4-13)14-8-11/h7-8,10H,2-3,5-6,9H2,1H3.
What are the key properties of 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile?
2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile has a molecular weight of 232.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile is sourced from PubChem (CID 114395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).