1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

C22H22ClN3O5 — CID 4887337

IUPAC1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3C(=O)O)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H22ClN3O5/c23-18-16(25-15-3-1-13(2-4-15)20(28)29)10-24-26(19(18)27)22-8-11-5-12(9-22)7-14(6-11)17(22)21(30)31/h1-4,10-12,14,17,25H,5-9H2,(H,28,29)(H,30,31)
InChIKeyNQIIUJFRROHBSQ-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 4887337) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID4887337
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3C(=O)O)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H22ClN3O5/c23-18-16(25-15-3-1-13(2-4-15)20(28)29)10-24-26(19(18)27)22-8-11-5-12(9-22)7-14(6-11)17(22)21(30)31/h1-4,10-12,14,17,25H,5-9H2,(H,28,29)(H,30,31)
InChIKeyNQIIUJFRROHBSQ-UHFFFAOYSA-N
XLogP3.57
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

{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-[(4-ethylphenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194099
4-{[1-(Adamantan-1-YL)-5-chloro-6-oxo-1,6-dihydropyridazin-4-YL]amino}benzoic acid
CID 7411923
2-(3-{5-Chloro-4-[(3-fluoro-4-methylphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108605
2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169345

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 4887337) is 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is O=C(O)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3C(=O)O)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is NQIIUJFRROHBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c23-18-16(25-15-3-1-13(2-4-15)20(28)29)10-24-26(19(18)27)22-8-11-5-12(9-22)7-14(6-11)17(22)21(30)31/h1-4,10-12,14,17,25H,5-9H2,(H,28,29)(H,30,31).
What are the key properties of 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 443.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 4887337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).