2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C22H24ClN3O4 — CID 4859847

IUPAC2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(Nc4ccc(O)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H24ClN3O4/c23-19-17(25-15-1-3-16(27)4-2-15)11-24-26(20(19)30)22-8-13-5-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-4,11,13-14,25,27H,5-10,12H2,(H,28,29)
InChIKeyYWWVMTRCDDWIQY-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.12
Rot. Bonds5

About 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 4859847) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID4859847
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1ncc(Nc4ccc(O)cc4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H24ClN3O4/c23-19-17(25-15-1-3-16(27)4-2-15)11-24-26(20(19)30)22-8-13-5-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-4,11,13-14,25,27H,5-10,12H2,(H,28,29)
InChIKeyYWWVMTRCDDWIQY-UHFFFAOYSA-N
XLogP4.12
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
{(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-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-[(2,4-difluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108595
2-(3-{5-Chloro-4-[(4-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108606
2-(3-{5-Chloro-4-[(2-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108608
2-(3-{5-Chloro-4-[(3-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 20108603

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 4859847) is 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(n1ncc(Nc4ccc(O)cc4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is YWWVMTRCDDWIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c23-19-17(25-15-1-3-16(27)4-2-15)11-24-26(20(19)30)22-8-13-5-14(9-22)7-21(6-13,12-22)10-18(28)29/h1-4,11,13-14,25,27H,5-10,12H2,(H,28,29).
What are the key properties of 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 429.90 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-4-(4-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 4859847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).