4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one

C13H20ClN3O3 — CID 106362266

IUPAC4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCCC2CO)cnn1CCO
InChIInChI=1S/C13H20ClN3O3/c14-12-11(7-15-17(5-6-18)13(12)20)16-10-4-2-1-3-9(10)8-19/h7,9-10,16,18-19H,1-6,8H2
InChIKeyCKAWCNBNWYOKCM-UHFFFAOYSA-N
MW301.77 g/mol
LogP0.85
Rot. Bonds5

About 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one

4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one (PubChem CID 106362266) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
PubChem CID106362266
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCCC2CO)cnn1CCO
InChIInChI=1S/C13H20ClN3O3/c14-12-11(7-15-17(5-6-18)13(12)20)16-10-4-2-1-3-9(10)8-19/h7,9-10,16,18-19H,1-6,8H2
InChIKeyCKAWCNBNWYOKCM-UHFFFAOYSA-N
XLogP0.85
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 106362138
4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436048
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439735
4-chloro-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440175
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-hydroxycyclohexyl)amino]pyridazin-3-one
CID 114437014
4-chloro-2-(2-hydroxyethyl)-5-[(2-phenylcyclopropyl)amino]pyridazin-3-one
CID 114436308
5-[[2-(aminomethyl)cyclohexyl]amino]-4-chloro-2-(2-methylpropyl)pyridazin-3-one
CID 114445903
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
4-chloro-5-(2-cyclohexylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434041
4-chloro-5-[(2-hydroxycycloheptyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114441395
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881
4-chloro-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114439006

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one (CID 106362266) is 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one is O=c1c(Cl)c(NC2CCCCC2CO)cnn1CCO.
What is the InChIKey of 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
The InChIKey is CKAWCNBNWYOKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c14-12-11(7-15-17(5-6-18)13(12)20)16-10-4-2-1-3-9(10)8-19/h7,9-10,16,18-19H,1-6,8H2.
What are the key properties of 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one has a molecular weight of 301.77 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one is sourced from PubChem (CID 106362266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).