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

C21H22ClN3O4 — CID 4891913

IUPAC1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(n1ncc(Nc2ccccc2O)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O4/c22-18-15(24-14-3-1-2-4-16(14)26)10-23-25(19(18)27)21-8-11-5-12(9-21)7-13(6-11)17(21)20(28)29/h1-4,10-13,17,24,26H,5-9H2,(H,28,29)
InChIKeyMMGZLGKPZVRPCP-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.58
Rot. Bonds4

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

1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 4891913) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID4891913
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC(C2)CC1(n1ncc(Nc2ccccc2O)c(Cl)c1=O)C3
InChIInChI=1S/C21H22ClN3O4/c22-18-15(24-14-3-1-2-4-16(14)26)10-23-25(19(18)27)21-8-11-5-12(9-21)7-13(6-11)17(21)20(28)29/h1-4,10-13,17,24,26H,5-9H2,(H,28,29)
InChIKeyMMGZLGKPZVRPCP-UHFFFAOYSA-N
XLogP3.58
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-{5-Chloro-4-[(4-hydroxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 4859847
1-{5-chloro-4-[(3-hydroxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]decane-2-carboxylic acid
CID 4886062
1-{5-chloro-4-[(4-hydroxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]decane-2-carboxylic acid
CID 4887808
1-{4-[(3-carboxyphenyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]decane-2-carboxylic acid
CID 4889752
1-{5-Chloro-4-[(3-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-2-carboxylic acid
CID 4891859
1-(4-anilino-5-chloro-6-oxo-1(6H)-pyridazinyl)-2-adamantanecarboxylic acid
CID 4894035
2-[3-[5-Chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 4895980
2-(3-{5-Chloro-4-[(2-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 4972202
3-{5-Chloro-4-[(2-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108568
(2R,5S,7R)-1-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 1845996
(2R,5S,7R)-1-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1845997
(2R,5S,7R)-1-[4-(3-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1862089

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 4891913) is 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is O=C(O)C1C2CC3CC(C2)CC1(n1ncc(Nc2ccccc2O)c(Cl)c1=O)C3.
What is the InChIKey of 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is MMGZLGKPZVRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-18-15(24-14-3-1-2-4-16(14)26)10-23-25(19(18)27)21-8-11-5-12(9-21)7-13(6-11)17(21)20(28)29/h1-4,10-13,17,24,26H,5-9H2,(H,28,29).
What are the key properties of 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 415.88 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 4891913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).