2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one

C24H28ClFN4O — CID 4888078

IUPAC2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28ClFN4O/c25-22-21(29-7-5-28(6-8-29)20-3-1-19(26)2-4-20)15-27-30(23(22)31)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,15-18H,5-14H2
InChIKeyXTZLXHIDXKPSNV-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.29
Rot. Bonds3

About 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 4888078) has the molecular formula C24H28ClFN4O and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one
PubChem CID4888078
Molecular FormulaC24H28ClFN4O
Molecular Weight442.97 g/mol
Exact Mass442.19
IUPAC Name2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28ClFN4O/c25-22-21(29-7-5-28(6-8-29)20-3-1-19(26)2-4-20)15-27-30(23(22)31)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,15-18H,5-14H2
InChIKeyXTZLXHIDXKPSNV-UHFFFAOYSA-N
XLogP4.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Adamantan-1-YL)-4-chloro-5-(4-phenylpiperazin-1-YL)-2,3-dihydropyridazin-3-one
CID 4886580
5-(4-Benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one
CID 2324202
2-(Adamantan-1-YL)-4-chloro-5-[(3-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 7416527
4-Chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 19245484
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
4-[4-(1-Tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile
CID 52855610
5-chloro-4-[4-[2-(4-fluorophenyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138484048
(2S,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 1829067
(2S,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1829068
1-{5-Chloro-4-[4-(4-fluorophenyl)piperazin-1-YL]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-2-carboxylic acid
CID 4886015
(2R,5S,7R)-1-[5-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 7005344

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one (CID 4888078) is 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is XTZLXHIDXKPSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O/c25-22-21(29-7-5-28(6-8-29)20-3-1-19(26)2-4-20)15-27-30(23(22)31)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,15-18H,5-14H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 442.97 g/mol, XLogP of 4.29, 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-(4-fluorophenyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 4888078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).