1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine

C18H13ClN5+ — CID 90998946

IUPAC1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine
SMILESNC1=N[N+](=Cc2ccccc2)c2nnc(-c3ccccc3Cl)cc21
InChIInChI=1S/C18H13ClN5/c19-15-9-5-4-8-13(15)16-10-14-17(20)23-24(18(14)22-21-16)11-12-6-2-1-3-7-12/h1-11H,(H2,20,23)/q+1
InChIKeyXDJLEGOMFNZTBG-UHFFFAOYSA-N
MW334.79 g/mol
LogP3.19
Rot. Bonds2

About 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine

1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine (PubChem CID 90998946) has the molecular formula C18H13ClN5+ and a molecular weight of 334.79 g/mol. Its IUPAC name is 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine.

Molecular Properties

Compound Name1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine
PubChem CID90998946
Molecular FormulaC18H13ClN5+
Molecular Weight334.79 g/mol
Exact Mass334.09
IUPAC Name1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine
SMILESNC1=N[N+](=Cc2ccccc2)c2nnc(-c3ccccc3Cl)cc21
InChIInChI=1S/C18H13ClN5/c19-15-9-5-4-8-13(15)16-10-14-17(20)23-24(18(14)22-21-16)11-12-6-2-1-3-7-12/h1-11H,(H2,20,23)/q+1
InChIKeyXDJLEGOMFNZTBG-UHFFFAOYSA-N
XLogP3.19
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(2-chlorophenyl)-4-phenylpyridazine
CID 18874698
4-bromo-3-chloro-6-(2-chlorophenyl)pyridazine
CID 117107066
5-(2-chlorophenyl)-4-(2-phenylethenyl)benzene-1,3-diamine
CID 150064195
5-(2-chlorophenyl)pyrimidin-2-amine
CID 66520129
2-(2-chlorophenyl)benzene-1,4-diamine
CID 18371389
2-amino-N'-[2-(2-chlorophenyl)-6-phenyl-4-pyridinyl]benzenecarboximidamide
CID 142125546
3,6-bis(2-chlorophenyl)-4-naphthalen-2-ylpyridazine
CID 18874711
2-(2-chlorophenyl)-1,3-thiazol-5-amine
CID 96589915
3-(2-chlorophenyl)-5-fluoro-1,2-oxazole
CID 142772559
4-(2-chlorophenyl)triazine
CID 22902708
2-(2-chlorophenyl)pyrimidine-4,6-diamine
CID 83868891
4-(2-chlorophenyl)-6-(3-methoxyphenyl)pyrimidin-2-amine
CID 75359889

Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine?
The IUPAC name of 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine (CID 90998946) is 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine.
What is the SMILES notation for 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine?
The canonical SMILES for 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine is NC1=N[N+](=Cc2ccccc2)c2nnc(-c3ccccc3Cl)cc21.
What is the InChIKey of 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine?
The InChIKey is XDJLEGOMFNZTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN5/c19-15-9-5-4-8-13(15)16-10-14-17(20)23-24(18(14)22-21-16)11-12-6-2-1-3-7-12/h1-11H,(H2,20,23)/q+1.
What are the key properties of 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine?
1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine has a molecular weight of 334.79 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-5-(2-chlorophenyl)pyrazolo[3,4-c]pyridazin-1-ium-3-amine is sourced from PubChem (CID 90998946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).