5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one

C18H17Cl3N4O — CID 133453778

IUPAC5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one
SMILESC#CCCN1CCN(c2cnn(-c3ccc(Cl)cc3Cl)c(=O)c2Cl)CC1
InChIInChI=1S/C18H17Cl3N4O/c1-2-3-6-23-7-9-24(10-8-23)16-12-22-25(18(26)17(16)21)15-5-4-13(19)11-14(15)20/h1,4-5,11-12H,3,6-10H2
InChIKeySFXLWGHGMOZSDA-UHFFFAOYSA-N
MW411.72 g/mol
LogP3.34
Rot. Bonds4

About 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one

5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one (PubChem CID 133453778) has the molecular formula C18H17Cl3N4O and a molecular weight of 411.72 g/mol. Its IUPAC name is 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one
PubChem CID133453778
Molecular FormulaC18H17Cl3N4O
Molecular Weight411.72 g/mol
Exact Mass410.05
IUPAC Name5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one
SMILESC#CCCN1CCN(c2cnn(-c3ccc(Cl)cc3Cl)c(=O)c2Cl)CC1
InChIInChI=1S/C18H17Cl3N4O/c1-2-3-6-23-7-9-24(10-8-23)16-12-22-25(18(26)17(16)21)15-5-4-13(19)11-14(15)20/h1,4-5,11-12H,3,6-10H2
InChIKeySFXLWGHGMOZSDA-UHFFFAOYSA-N
XLogP3.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133453709
4-chloro-2-(2,4-dichlorophenyl)-5-(4-oxopiperidin-1-yl)pyridazin-3-one
CID 3714524
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
2-[4-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-N,N-diethylacetamide
CID 55832917
4-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283944
4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one
CID 133314325
2-[4-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 56585217
4-chloro-2-(2,4-dichlorophenyl)-5-[(1-prop-2-enylpiperidin-4-yl)amino]pyridazin-3-one
CID 133320120
4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26504074
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one?
The IUPAC name of 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one (CID 133453778) is 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one?
The canonical SMILES for 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one is C#CCCN1CCN(c2cnn(-c3ccc(Cl)cc3Cl)c(=O)c2Cl)CC1.
What is the InChIKey of 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one?
The InChIKey is SFXLWGHGMOZSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N4O/c1-2-3-6-23-7-9-24(10-8-23)16-12-22-25(18(26)17(16)21)15-5-4-13(19)11-14(15)20/h1,4-5,11-12H,3,6-10H2.
What are the key properties of 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one?
5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one has a molecular weight of 411.72 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-but-3-ynylpiperazin-1-yl)-4-chloro-2-(2,4-dichlorophenyl)pyridazin-3-one is sourced from PubChem (CID 133453778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).