4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one

C13H20BrN3O3 — CID 107866283

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-2-13(7-18,8-19)16-10-5-15-17(6-9-3-4-9)12(20)11(10)14/h5,9,16,18-19H,2-4,6-8H2,1H3
InChIKeyXTSDYIMVAAJTSQ-UHFFFAOYSA-N
MW346.23 g/mol
LogP0.96
Rot. Bonds7

About 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one (PubChem CID 107866283) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
PubChem CID107866283
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CC2CC2)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-2-13(7-18,8-19)16-10-5-15-17(6-9-3-4-9)12(20)11(10)14/h5,9,16,18-19H,2-4,6-8H2,1H3
InChIKeyXTSDYIMVAAJTSQ-UHFFFAOYSA-N
XLogP0.96
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one with MolForge

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240
4-bromo-2-(cyclopropylmethyl)-5-[(3-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114443213
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
5-chloro-2-(cyclopropylmethyl)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851419
4-bromo-2-(cyclopropylmethyl)-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287739

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one (CID 107866283) is 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one is CCC(CO)(CO)Nc1cnn(CC2CC2)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The InChIKey is XTSDYIMVAAJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-2-13(7-18,8-19)16-10-5-15-17(6-9-3-4-9)12(20)11(10)14/h5,9,16,18-19H,2-4,6-8H2,1H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one has a molecular weight of 346.23 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 107866283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).