4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one

C20H27ClN4O3 — CID 75457249

IUPAC4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC
InChIInChI=1S/C20H27ClN4O3/c1-3-27-18(28-4-2)15-23-10-12-24(13-11-23)17-14-22-25(20(26)19(17)21)16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3
InChIKeyHBQTUUCEBDDGDN-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.41
Rot. Bonds8

About 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 75457249) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID75457249
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC
InChIInChI=1S/C20H27ClN4O3/c1-3-27-18(28-4-2)15-23-10-12-24(13-11-23)17-14-22-25(20(26)19(17)21)16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3
InChIKeyHBQTUUCEBDDGDN-UHFFFAOYSA-N
XLogP2.41
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one (CID 75457249) is 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one is CCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC.
What is the InChIKey of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is HBQTUUCEBDDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-3-27-18(28-4-2)15-23-10-12-24(13-11-23)17-14-22-25(20(26)19(17)21)16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3.
What are the key properties of 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 406.91 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 75457249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).