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

C21H24ClN3O — CID 7401963

IUPAC2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one
SMILESCc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C21H24ClN3O/c1-13-3-2-4-17(5-13)24-18-12-23-25(20(26)19(18)22)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,24H,6-11H2,1H3
InChIKeyDIHQVQYEKBPILE-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.87
Rot. Bonds3

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

2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one (PubChem CID 7401963) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one
PubChem CID7401963
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one
SMILESCc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C21H24ClN3O/c1-13-3-2-4-17(5-13)24-18-12-23-25(20(26)19(18)22)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,24H,6-11H2,1H3
InChIKeyDIHQVQYEKBPILE-UHFFFAOYSA-N
XLogP4.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.87
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-(3-methylanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one (CID 7401963) is 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one is Cc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one?
The InChIKey is DIHQVQYEKBPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-13-3-2-4-17(5-13)24-18-12-23-25(20(26)19(18)22)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,24H,6-11H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(3-methylanilino)pyridazin-3-one has a molecular weight of 369.90 g/mol, XLogP of 4.87, 3 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-(3-methylanilino)pyridazin-3-one is sourced from PubChem (CID 7401963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).