3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one

C14H17N4O+ — CID 7070470

IUPAC3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one
SMILESO=c1cc(N2CC[NH2+]CC2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H16N4O/c19-13-10-12(18-8-6-15-7-9-18)14(17-16-13)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,19)/p+1
InChIKeyBTLOOVKBRJZVLB-UHFFFAOYSA-O
MW257.32 g/mol
LogP-0.18
Rot. Bonds2

About 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one

3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one (PubChem CID 7070470) has the molecular formula C14H17N4O+ and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one
PubChem CID7070470
Molecular FormulaC14H17N4O+
Molecular Weight257.32 g/mol
Exact Mass257.14
IUPAC Name3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one
SMILESO=c1cc(N2CC[NH2+]CC2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H16N4O/c19-13-10-12(18-8-6-15-7-9-18)14(17-16-13)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,19)/p+1
InChIKeyBTLOOVKBRJZVLB-UHFFFAOYSA-O
XLogP-0.18
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one?
The IUPAC name of 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one (CID 7070470) is 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one is O=c1cc(N2CC[NH2+]CC2)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one?
The InChIKey is BTLOOVKBRJZVLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O/c19-13-10-12(18-8-6-15-7-9-18)14(17-16-13)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,19)/p+1.
What are the key properties of 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one?
3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one has a molecular weight of 257.32 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-piperazin-4-ium-1-yl-1H-pyridazin-6-one is sourced from PubChem (CID 7070470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).