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

C19H27ClN4O — CID 4892092

IUPAC2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)CC1
InChIInChI=1S/C19H27ClN4O/c1-22-2-4-23(5-3-22)16-12-21-24(18(25)17(16)20)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3
InChIKeyXNXHPJOYUZOVSD-UHFFFAOYSA-N
MW362.91 g/mol
LogP2.57
Rot. Bonds2

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

2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 4892092) has the molecular formula C19H27ClN4O and a molecular weight of 362.91 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID4892092
Molecular FormulaC19H27ClN4O
Molecular Weight362.91 g/mol
Exact Mass362.19
IUPAC Name2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)CC1
InChIInChI=1S/C19H27ClN4O/c1-22-2-4-23(5-3-22)16-12-21-24(18(25)17(16)20)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3
InChIKeyXNXHPJOYUZOVSD-UHFFFAOYSA-N
XLogP2.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 4892092) is 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)CC1.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is XNXHPJOYUZOVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O/c1-22-2-4-23(5-3-22)16-12-21-24(18(25)17(16)20)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 362.91 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 4892092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).