4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one

C13H20BrN3O3 — CID 114437211

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
SMILESO=c1c(Br)c(NC2(CO)CCCCC2)cnn1CCO
InChIInChI=1S/C13H20BrN3O3/c14-11-10(8-15-17(6-7-18)12(11)20)16-13(9-19)4-2-1-3-5-13/h8,16,18-19H,1-7,9H2
InChIKeyBMQTZEOWQUWHHZ-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.11
Rot. Bonds5

About 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one (PubChem CID 114437211) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
PubChem CID114437211
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
SMILESO=c1c(Br)c(NC2(CO)CCCCC2)cnn1CCO
InChIInChI=1S/C13H20BrN3O3/c14-11-10(8-15-17(6-7-18)12(11)20)16-13(9-19)4-2-1-3-5-13/h8,16,18-19H,1-7,9H2
InChIKeyBMQTZEOWQUWHHZ-UHFFFAOYSA-N
XLogP1.11
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106300263
4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
CID 106300170
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055
5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 103353859
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
CID 114170435
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445328
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114445315
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 115682887

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one (CID 114437211) is 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one is O=c1c(Br)c(NC2(CO)CCCCC2)cnn1CCO.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
The InChIKey is BMQTZEOWQUWHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c14-11-10(8-15-17(6-7-18)12(11)20)16-13(9-19)4-2-1-3-5-13/h8,16,18-19H,1-7,9H2.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one has a molecular weight of 346.23 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one is sourced from PubChem (CID 114437211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).