2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one

C23H28ClN3O — CID 7372607

IUPAC2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
SMILESCC(C)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C23H28ClN3O/c1-14(2)18-3-5-19(6-4-18)26-20-13-25-27(22(28)21(20)24)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17,26H,7-12H2,1-2H3
InChIKeyXNDAVQCBAYVLLQ-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.69
Rot. Bonds4

About 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one (PubChem CID 7372607) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
PubChem CID7372607
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
SMILESCC(C)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C23H28ClN3O/c1-14(2)18-3-5-19(6-4-18)26-20-13-25-27(22(28)21(20)24)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17,26H,7-12H2,1-2H3
InChIKeyXNDAVQCBAYVLLQ-UHFFFAOYSA-N
XLogP5.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one (CID 7372607) is 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one is CC(C)c1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one?
The InChIKey is XNDAVQCBAYVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-14(2)18-3-5-19(6-4-18)26-20-13-25-27(22(28)21(20)24)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17,26H,7-12H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one has a molecular weight of 397.95 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one is sourced from PubChem (CID 7372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).