3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one

C15H17N3O — CID 91332788

IUPAC3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one
SMILES[3H]c1c([3H])c([3H])c(-c2cc(N3CCCCC3)c(=O)[nH]n2)c([3H])c1[3H]
InChIInChI=1S/C15H17N3O/c19-15-14(18-9-5-2-6-10-18)11-13(16-17-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,17,19)/i1T,3T,4T,7T,8T
InChIKeyDHEIEATUIMYASB-XSRMNTKQSA-N
MW265.36 g/mol
LogP2.43
Rot. Bonds2

About 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one

3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one (PubChem CID 91332788) has the molecular formula C15H17N3O and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one
PubChem CID91332788
Molecular FormulaC15H17N3O
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one
SMILES[3H]c1c([3H])c([3H])c(-c2cc(N3CCCCC3)c(=O)[nH]n2)c([3H])c1[3H]
InChIInChI=1S/C15H17N3O/c19-15-14(18-9-5-2-6-10-18)11-13(16-17-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,17,19)/i1T,3T,4T,7T,8T
InChIKeyDHEIEATUIMYASB-XSRMNTKQSA-N
XLogP2.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one?
The IUPAC name of 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one (CID 91332788) is 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one is [3H]c1c([3H])c([3H])c(-c2cc(N3CCCCC3)c(=O)[nH]n2)c([3H])c1[3H].
What is the InChIKey of 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one?
The InChIKey is DHEIEATUIMYASB-XSRMNTKQSA-N. The full InChI is InChI=1S/C15H17N3O/c19-15-14(18-9-5-2-6-10-18)11-13(16-17-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,17,19)/i1T,3T,4T,7T,8T.
What are the key properties of 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one?
3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one has a molecular weight of 265.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentatritiophenyl)-5-piperidin-1-yl-1H-pyridazin-6-one is sourced from PubChem (CID 91332788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).