2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one

C18H17Cl3N4O — CID 133453709

IUPAC2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
SMILESC#CCCN1CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CC1
InChIInChI=1S/C18H17Cl3N4O/c1-2-3-6-23-7-9-24(10-8-23)16-5-4-13(11-14(16)19)25-18(26)17(21)15(20)12-22-25/h1,4-5,11-12H,3,6-10H2
InChIKeyYPAJMJPKLOYJQC-UHFFFAOYSA-N
MW411.72 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one

2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one (PubChem CID 133453709) has the molecular formula C18H17Cl3N4O and a molecular weight of 411.72 g/mol. Its IUPAC name is 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
PubChem CID133453709
Molecular FormulaC18H17Cl3N4O
Molecular Weight411.72 g/mol
Exact Mass410.05
IUPAC Name2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
SMILESC#CCCN1CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CC1
InChIInChI=1S/C18H17Cl3N4O/c1-2-3-6-23-7-9-24(10-8-23)16-5-4-13(11-14(16)19)25-18(26)17(21)15(20)12-22-25/h1,4-5,11-12H,3,6-10H2
InChIKeyYPAJMJPKLOYJQC-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one (CID 133453709) is 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one is C#CCCN1CCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CC1.
What is the InChIKey of 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
The InChIKey is YPAJMJPKLOYJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N4O/c1-2-3-6-23-7-9-24(10-8-23)16-5-4-13(11-14(16)19)25-18(26)17(21)15(20)12-22-25/h1,4-5,11-12H,3,6-10H2.
What are the key properties of 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-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 2-[4-(4-but-3-ynylpiperazin-1-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 133453709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).