4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one

C16H20ClN3O2 — CID 133332334

IUPAC4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
SMILESCC(C)(CCO)CNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C16H20ClN3O2/c1-16(2,8-9-21)11-18-13-10-19-20(15(22)14(13)17)12-6-4-3-5-7-12/h3-7,10,18,21H,8-9,11H2,1-2H3
InChIKeyXZBJINMFUCRRLR-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.71
Rot. Bonds6

About 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one

4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one (PubChem CID 133332334) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
PubChem CID133332334
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
SMILESCC(C)(CCO)CNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C16H20ClN3O2/c1-16(2,8-9-21)11-18-13-10-19-20(15(22)14(13)17)12-6-4-3-5-7-12/h3-7,10,18,21H,8-9,11H2,1-2H3
InChIKeyXZBJINMFUCRRLR-UHFFFAOYSA-N
XLogP2.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-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

Related Compounds

4-chloro-5-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-2-phenylpyridazin-3-one
CID 133472201
ethyl 2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetate
CID 15152626
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
4-chloro-5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-phenylpyridazin-3-one
CID 133434585
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 9195713
1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-3-(2-methylphenyl)sulfonylurea
CID 13489961
4-chloro-5-[2-(2-fluorophenyl)ethylamino]-2-phenylpyridazin-3-one
CID 9172583
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
4-chloro-2-phenyl-5-[(2Z)-2-propylidenehydrazinyl]pyridazin-3-one
CID 6054872
4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid
CID 45319538
[1-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]cyclohexyl]-dimethylazanium
CID 9194978

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one (CID 133332334) is 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one is CC(C)(CCO)CNc1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one?
The InChIKey is XZBJINMFUCRRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,8-9-21)11-18-13-10-19-20(15(22)14(13)17)12-6-4-3-5-7-12/h3-7,10,18,21H,8-9,11H2,1-2H3.
What are the key properties of 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one?
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one has a molecular weight of 321.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one is sourced from PubChem (CID 133332334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).