1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid

C21H22ClN3O3 — CID 4894035

IUPAC1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(n1ncc(Nc2ccccc2)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O3/c22-18-16(24-15-4-2-1-3-5-15)11-23-25(19(18)26)21-9-12-6-13(10-21)8-14(7-12)17(21)20(27)28/h1-5,11-14,17,24H,6-10H2,(H,27,28)
InChIKeyNJFDYXSROPTPFM-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.88
Rot. Bonds4

About 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid

1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid (PubChem CID 4894035) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid
PubChem CID4894035
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(n1ncc(Nc2ccccc2)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O3/c22-18-16(24-15-4-2-1-3-5-15)11-23-25(19(18)26)21-9-12-6-13(10-21)8-14(7-12)17(21)20(27)28/h1-5,11-14,17,24H,6-10H2,(H,27,28)
InChIKeyNJFDYXSROPTPFM-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

{(5R,7S)-3-[5-Chloro-6-oxo-4-(4-phenyl-piperazin-1-yl)-6H-pyridazin-1-yl]-adamantan-1-yl}-acetic acid
CID 1853398
{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
(5R,7S)-3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 1961636
(1r,3s,5R,7S)-3-(5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl)adamantane-1-carboxylic acid
CID 4897007
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid?
The IUPAC name of 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid (CID 4894035) is 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid.
What is the SMILES notation for 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid?
The canonical SMILES for 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid is O=C(O)C1C2CC3CC(C2)CC1(n1ncc(Nc2ccccc2)c(Cl)c1=O)C3.
What is the InChIKey of 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid?
The InChIKey is NJFDYXSROPTPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-16(24-15-4-2-1-3-5-15)11-23-25(19(18)26)21-9-12-6-13(10-21)8-14(7-12)17(21)20(27)28/h1-5,11-14,17,24H,6-10H2,(H,27,28).
What are the key properties of 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid?
1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid has a molecular weight of 399.88 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid is sourced from PubChem (CID 4894035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).