5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one

C19H13ClN4O2 — CID 19700967

IUPAC5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one
SMILESO=c1c2ncccc2c(-c2cccc(Cl)c2)nn1Cc1cc[n+]([O-])cc1
InChIInChI=1S/C19H13ClN4O2/c20-15-4-1-3-14(11-15)17-16-5-2-8-21-18(16)19(25)24(22-17)12-13-6-9-23(26)10-7-13/h1-11H,12H2
InChIKeyOAXKLGFOVNFFHG-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.79
Rot. Bonds3

About 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one

5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 19700967) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one
PubChem CID19700967
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC Name5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one
SMILESO=c1c2ncccc2c(-c2cccc(Cl)c2)nn1Cc1cc[n+]([O-])cc1
InChIInChI=1S/C19H13ClN4O2/c20-15-4-1-3-14(11-15)17-16-5-2-8-21-18(16)19(25)24(22-17)12-13-6-9-23(26)10-7-13/h1-11H,12H2
InChIKeyOAXKLGFOVNFFHG-UHFFFAOYSA-N
XLogP2.79
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyridazin-8-one
CID 67836611
8-(3-chlorophenyl)-6-[3-(1H-imidazol-2-yl)-3-oxopropyl]pyrido[2,3-d]pyridazin-5-one
CID 19700785
2-butyl-4-(3-chlorophenyl)phthalazin-1-one
CID 86166030
4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
CID 157040231
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
CID 146653419
4-(3-chlorophenyl)-6-ethyl-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 10851017
1-[(3-chlorophenyl)methyl]-3-phenylpyrazolo[4,5-c]quinoline
CID 20852388
5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
CID 146653412
2-(3-chloropropyl)-4-(3-fluorophenyl)phthalazin-1-one
CID 142711548
5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine
CID 53275759
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
methyl 3-(6-ethyl-5-oxopyrido[2,3-d]pyridazin-8-yl)benzoate
CID 19700821

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one (CID 19700967) is 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one is O=c1c2ncccc2c(-c2cccc(Cl)c2)nn1Cc1cc[n+]([O-])cc1.
What is the InChIKey of 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one?
The InChIKey is OAXKLGFOVNFFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c20-15-4-1-3-14(11-15)17-16-5-2-8-21-18(16)19(25)24(22-17)12-13-6-9-23(26)10-7-13/h1-11H,12H2.
What are the key properties of 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one?
5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 364.79 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-7-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 19700967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).