3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C22H24ClN3O4 — CID 4887834

IUPAC3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(Nc2cnn(C34CC5CC(CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H24ClN3O4/c1-30-16-4-2-15(3-5-16)25-17-11-24-26(19(27)18(17)23)22-9-13-6-14(10-22)8-21(7-13,12-22)20(28)29/h2-5,11,13-14,25H,6-10,12H2,1H3,(H,28,29)
InChIKeyUEWFBLYNKOGDIW-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.03
Rot. Bonds5

About 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4887834) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4887834
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(Nc2cnn(C34CC5CC(CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H24ClN3O4/c1-30-16-4-2-15(3-5-16)25-17-11-24-26(19(27)18(17)23)22-9-13-6-14(10-22)8-21(7-13,12-22)20(28)29/h2-5,11,13-14,25H,6-10,12H2,1H3,(H,28,29)
InChIKeyUEWFBLYNKOGDIW-UHFFFAOYSA-N
XLogP4.03
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 4887834) is 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is COc1ccc(Nc2cnn(C34CC5CC(CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is UEWFBLYNKOGDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-30-16-4-2-15(3-5-16)25-17-11-24-26(19(27)18(17)23)22-9-13-6-14(10-22)8-21(7-13,12-22)20(28)29/h2-5,11,13-14,25H,6-10,12H2,1H3,(H,28,29).
What are the key properties of 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 429.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(4-methoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4887834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).