4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one

C14H22BrN3O2 — CID 114440166

IUPAC4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC1(C)CCCCC1Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-14(2)6-4-3-5-11(14)17-10-9-16-18(7-8-19)13(20)12(10)15/h9,11,17,19H,3-8H2,1-2H3
InChIKeyGPULXVVCCPSZEY-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.38
Rot. Bonds4

About 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one

4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114440166) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114440166
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC1(C)CCCCC1Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C14H22BrN3O2/c1-14(2)6-4-3-5-11(14)17-10-9-16-18(7-8-19)13(20)12(10)15/h9,11,17,19H,3-8H2,1-2H3
InChIKeyGPULXVVCCPSZEY-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114440168
4-chloro-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440175
methyl 2-[5-bromo-4-[(2,2-dimethylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440141
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
4-chloro-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115693522
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432298
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
2-butyl-4-chloro-5-[(2,2-dimethylcyclopentyl)amino]pyridazin-3-one
CID 114440133
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 103353859

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114440166) is 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is CC1(C)CCCCC1Nc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is GPULXVVCCPSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-14(2)6-4-3-5-11(14)17-10-9-16-18(7-8-19)13(20)12(10)15/h9,11,17,19H,3-8H2,1-2H3.
What are the key properties of 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 344.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114440166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).