5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one

C14H22ClN3O2S — CID 106311185

IUPAC5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one
SMILESO=c1c(NCCSCCCO)c(Cl)cnn1CC1CCC1
InChIInChI=1S/C14H22ClN3O2S/c15-12-9-17-18(10-11-3-1-4-11)14(20)13(12)16-5-8-21-7-2-6-19/h9,11,16,19H,1-8,10H2
InChIKeyDBRRUTBTEGFNEF-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.22
Rot. Bonds9

About 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one

5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one (PubChem CID 106311185) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one
PubChem CID106311185
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one
SMILESO=c1c(NCCSCCCO)c(Cl)cnn1CC1CCC1
InChIInChI=1S/C14H22ClN3O2S/c15-12-9-17-18(10-11-3-1-4-11)14(20)13(12)16-5-8-21-7-2-6-19/h9,11,16,19H,1-8,10H2
InChIKeyDBRRUTBTEGFNEF-UHFFFAOYSA-N
XLogP2.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-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

5-chloro-2-(cyclobutylmethyl)-4-(6-hydroxyhexylamino)pyridazin-3-one
CID 107850449
5-chloro-2-(cyclopropylmethyl)-4-(2-hydroxyethylamino)pyridazin-3-one
CID 114432695
5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430881
5-chloro-2-(cyclobutylmethyl)-4-(4-hydroxypentylamino)pyridazin-3-one
CID 106136748
4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432144
5-chloro-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 106248232
4-(2-aminoethylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444067
2-[2-[[5-chloro-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]ethoxy]acetamide
CID 106239368
5-chloro-2-(cyclobutylmethyl)-4-[(3-hydroxy-4-methoxybutyl)amino]pyridazin-3-one
CID 106248172
5-chloro-2-(cyclobutylmethyl)-4-(1-hydroxybutan-2-ylamino)pyridazin-3-one
CID 114433171
5-chloro-2-(cyclopropylmethyl)-4-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443243
5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440834

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one?
The IUPAC name of 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one (CID 106311185) is 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one is O=c1c(NCCSCCCO)c(Cl)cnn1CC1CCC1.
What is the InChIKey of 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one?
The InChIKey is DBRRUTBTEGFNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c15-12-9-17-18(10-11-3-1-4-11)14(20)13(12)16-5-8-21-7-2-6-19/h9,11,16,19H,1-8,10H2.
What are the key properties of 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one?
5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one has a molecular weight of 331.87 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclobutylmethyl)-4-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 106311185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).