4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one

C12H18BrN3O4 — CID 107851373

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
SMILESO=c1c(Br)c(NC(CO)(CO)CO)cnn1CC1CC1
InChIInChI=1S/C12H18BrN3O4/c13-10-9(15-12(5-17,6-18)7-19)3-14-16(11(10)20)4-8-1-2-8/h3,8,15,17-19H,1-2,4-7H2
InChIKeyDGSXJIPMYRGMES-UHFFFAOYSA-N
MW348.20 g/mol
LogP-0.46
Rot. Bonds7

About 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one (PubChem CID 107851373) has the molecular formula C12H18BrN3O4 and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
PubChem CID107851373
Molecular FormulaC12H18BrN3O4
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
SMILESO=c1c(Br)c(NC(CO)(CO)CO)cnn1CC1CC1
InChIInChI=1S/C12H18BrN3O4/c13-10-9(15-12(5-17,6-18)7-19)3-14-16(11(10)20)4-8-1-2-8/h3,8,15,17-19H,1-2,4-7H2
InChIKeyDGSXJIPMYRGMES-UHFFFAOYSA-N
XLogP-0.46
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
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-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
5-chloro-2-(cyclopropylmethyl)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851419
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 114757112
4-bromo-2-(cyclopropylmethyl)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyridazin-3-one
CID 114432134
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114445315
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one (CID 107851373) is 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one is O=c1c(Br)c(NC(CO)(CO)CO)cnn1CC1CC1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one?
The InChIKey is DGSXJIPMYRGMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4/c13-10-9(15-12(5-17,6-18)7-19)3-14-16(11(10)20)4-8-1-2-8/h3,8,15,17-19H,1-2,4-7H2.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one has a molecular weight of 348.20 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 107851373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).