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

C13H20BrN3O3 — CID 114441398

IUPAC4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCCCC2O)cnn1CCO
InChIInChI=1S/C13H20BrN3O3/c14-12-10(8-15-17(6-7-18)13(12)20)16-9-4-2-1-3-5-11(9)19/h8-9,11,16,18-19H,1-7H2
InChIKeyQLNFXWQTAPTLLW-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.10
Rot. Bonds4

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

4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114441398) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114441398
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCCCC2O)cnn1CCO
InChIInChI=1S/C13H20BrN3O3/c14-12-10(8-15-17(6-7-18)13(12)20)16-9-4-2-1-3-5-11(9)19/h8-9,11,16,18-19H,1-7H2
InChIKeyQLNFXWQTAPTLLW-UHFFFAOYSA-N
XLogP1.10
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432298
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
5-[(2-aminocyclohexyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444160
4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 106362266
4-chloro-5-[(2-hydroxycycloheptyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114441395
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114441398) is 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NC2CCCCCC2O)cnn1CCO.
What is the InChIKey of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is QLNFXWQTAPTLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c14-12-10(8-15-17(6-7-18)13(12)20)16-9-4-2-1-3-5-11(9)19/h8-9,11,16,18-19H,1-7H2.
What are the key properties of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 346.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114441398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).