3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid

C24H16N4O3 — CID 91035591

IUPAC3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C24H16N4O3/c29-22-12-14-27(18-8-3-7-17(15-18)24(30)31)26-23(22)21-11-13-25-28(21)20-10-4-6-16-5-1-2-9-19(16)20/h1-15H,(H,30,31)
InChIKeyGELZGZBOIZRLLI-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.94
Rot. Bonds4

About 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid

3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid (PubChem CID 91035591) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
PubChem CID91035591
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C24H16N4O3/c29-22-12-14-27(18-8-3-7-17(15-18)24(30)31)26-23(22)21-11-13-25-28(21)20-10-4-6-16-5-1-2-9-19(16)20/h1-15H,(H,30,31)
InChIKeyGELZGZBOIZRLLI-UHFFFAOYSA-N
XLogP3.94
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromophenyl)-3-(2-naphthalen-1-ylpyrazol-3-yl)pyridazin-4-one
CID 59370097
3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate
CID 59369971
3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile
CID 46220258
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
N-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]phenyl]propanamide
CID 71111854
1-(2-methylphenyl)-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072229
3-[2-(2-fluorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one
CID 59453404
3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 59369952
1-(2-methyl-4-pyridinyl)-3-(2-quinolin-4-ylpyrazol-3-yl)pyridazin-4-one
CID 46872606
3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one
CID 59370036
3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 67430426

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid (CID 91035591) is 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid is O=C(O)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4ccccc34)n2)c1.
What is the InChIKey of 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid?
The InChIKey is GELZGZBOIZRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3/c29-22-12-14-27(18-8-3-7-17(15-18)24(30)31)26-23(22)21-11-13-25-28(21)20-10-4-6-16-5-1-2-9-19(16)20/h1-15H,(H,30,31).
What are the key properties of 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid?
3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid has a molecular weight of 408.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid is sourced from PubChem (CID 91035591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).