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

C21H23ClFN3O — CID 7416536

IUPAC2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one
SMILESCc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1F
InChIInChI=1S/C21H23ClFN3O/c1-12-2-3-16(7-17(12)23)25-18-11-24-26(20(27)19(18)22)21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,11,13-15,25H,4-6,8-10H2,1H3
InChIKeyBDCYJLQGYOKPOE-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.01
Rot. Bonds3

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

2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one (PubChem CID 7416536) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one
PubChem CID7416536
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one
SMILESCc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1F
InChIInChI=1S/C21H23ClFN3O/c1-12-2-3-16(7-17(12)23)25-18-11-24-26(20(27)19(18)22)21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,11,13-15,25H,4-6,8-10H2,1H3
InChIKeyBDCYJLQGYOKPOE-UHFFFAOYSA-N
XLogP5.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.01
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-fluoro-4-methylanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one (CID 7416536) is 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one is Cc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1F.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one?
The InChIKey is BDCYJLQGYOKPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c1-12-2-3-16(7-17(12)23)25-18-11-24-26(20(27)19(18)22)21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,11,13-15,25H,4-6,8-10H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(3-fluoro-4-methylanilino)pyridazin-3-one has a molecular weight of 387.89 g/mol, XLogP of 5.01, 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-fluoro-4-methylanilino)pyridazin-3-one is sourced from PubChem (CID 7416536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).