4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid

C21H22ClN3O3 — CID 7411923

IUPAC4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-15(2-4-16)20(27)28)11-23-25(19(18)26)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,24H,5-10H2,(H,27,28)
InChIKeyJBNJQXNEIFYMJD-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.26
Rot. Bonds4

About 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid

4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid (PubChem CID 7411923) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid
PubChem CID7411923
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-15(2-4-16)20(27)28)11-23-25(19(18)26)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,24H,5-10H2,(H,27,28)
InChIKeyJBNJQXNEIFYMJD-UHFFFAOYSA-N
XLogP4.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,5-Dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoic acid
CID 720228
4-(2-Adamantanylacetylamino)benzoic acid
CID 3972549
{3-[4-(4-Carboxymethyl-phenylamino)-5-chloro-6-oxo-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 4890633
2-(3-{5-Chloro-4-[(3,5-dimethylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9550128
2-(3-{5-Chloro-4-[(3-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9551092
{3-[4-[(4-acetylphenyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194159
{(5R,7S)-3-[5-chloro-4-[(3-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194160
2-[3-(5-Chloro-6-oxo-4-{[4-(propan-2-YL)phenyl]amino}-1,6-dihydropyridazin-1-YL)adamantan-1-YL]acetic acid
CID 9550292
2-(3-{5-Chloro-4-[(3,4-dimethylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 9550272
2-[3-[5-Chloro-6-keto-4-(p-toluidino)pyridazin-1-yl]-1-adamantyl]acetic acid
CID 9551063
{3-[5-chloro-4-[(2-chloro-4-methylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16193939
{3-[5-chloro-4-[(4-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194099

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid (CID 7411923) is 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
The InChIKey is JBNJQXNEIFYMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-15(2-4-16)20(27)28)11-23-25(19(18)26)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,24H,5-10H2,(H,27,28).
What are the key properties of 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid has a molecular weight of 399.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 7411923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).