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

C24H29ClN4O — CID 4886580

IUPAC2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3ccccc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29ClN4O/c25-22-21(28-8-6-27(7-9-28)20-4-2-1-3-5-20)16-26-29(23(22)30)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-5,16-19H,6-15H2
InChIKeyQSPLJETXFZGHFQ-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.15
Rot. Bonds3

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

2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one (PubChem CID 4886580) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one
PubChem CID4886580
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3ccccc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29ClN4O/c25-22-21(28-8-6-27(7-9-28)20-4-2-1-3-5-20)16-26-29(23(22)30)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-5,16-19H,6-15H2
InChIKeyQSPLJETXFZGHFQ-UHFFFAOYSA-N
XLogP4.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Adamantan-1-yl-4-chloro-5-[4-(4-fluoro-phenyl)-piperazin-1-yl]-2H-pyridazin-3-one
CID 4888078
(5R,7S)-3-[5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl]adamantane-1-carboxylic acid
CID 1961636
(1r,3s,5R,7S)-3-(5-chloro-6-oxo-4-(4-phenylpiperazin-1-yl)pyridazin-1(6H)-yl)adamantane-1-carboxylic acid
CID 4897007
5-(4-Benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one
CID 2324202
4-chloro-2-phenyl-5-(4-phenylpiperazin-1-yl)pyridazin-3(2H)-one
CID 1185321
4-chloro-5-(3,5-dimethyl-1-piperidinyl)-2-phenyl-3(2H)-pyridazinone
CID 3611444
2-(Adamantan-1-YL)-4-chloro-5-[(3-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 7416527
2-(Adamantan-1-YL)-4-chloro-5-[(4-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 46248801
N-{3-[5-chloro-4-[(4-fluorophenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetamide
CID 46248915
2-(Adamantan-1-YL)-4-chloro-5-[(3-fluoro-4-methylphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7416536
2-benzyl-4-chloro-5-(4-(4-fluorophenyl)piperazin-1-yl)pyridazin-3(2H)-one
CID 8034491
2-Benzyl-4-chloro-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 8037050

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one (CID 4886580) is 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCN(c3ccccc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is QSPLJETXFZGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O/c25-22-21(28-8-6-27(7-9-28)20-4-2-1-3-5-20)16-26-29(23(22)30)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-5,16-19H,6-15H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(4-phenylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 424.98 g/mol, XLogP of 4.15, 3 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-phenylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 4886580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).