3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid

C21H22ClN3O3 — CID 4886810

IUPAC3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-2-15(7-16)20(27)28)11-23-25(19(18)26)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,11-14,24H,4-6,8-10H2,(H,27,28)
InChIKeyGZVVPDIUZCJGQH-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.26
Rot. Bonds4

About 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid

3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid (PubChem CID 4886810) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid
PubChem CID4886810
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-2-15(7-16)20(27)28)11-23-25(19(18)26)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,11-14,24H,4-6,8-10H2,(H,27,28)
InChIKeyGZVVPDIUZCJGQH-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid (CID 4886810) is 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1.
What is the InChIKey of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
The InChIKey is GZVVPDIUZCJGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-17(24-16-3-1-2-15(7-16)20(27)28)11-23-25(19(18)26)21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,7,11-14,24H,4-6,8-10H2,(H,27,28).
What are the key properties of 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid?
3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid has a molecular weight of 399.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 4886810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).