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

C12H16BrN3O2 — CID 114443191

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
SMILESO=c1c(Br)c(NC2(CO)CC2)cnn1CC1CC1
InChIInChI=1S/C12H16BrN3O2/c13-10-9(15-12(7-17)3-4-12)5-14-16(11(10)18)6-8-1-2-8/h5,8,15,17H,1-4,6-7H2
InChIKeyZHYFYGZAHVNXBH-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.35
Rot. Bonds5

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

4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one (PubChem CID 114443191) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
PubChem CID114443191
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
SMILESO=c1c(Br)c(NC2(CO)CC2)cnn1CC1CC1
InChIInChI=1S/C12H16BrN3O2/c13-10-9(15-12(7-17)3-4-12)5-14-16(11(10)18)6-8-1-2-8/h5,8,15,17H,1-4,6-7H2
InChIKeyZHYFYGZAHVNXBH-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114445315
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
4-bromo-2-(cyclopropylmethyl)-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 114757112
4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
CID 106300170
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
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-(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-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one (CID 114443191) is 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one is O=c1c(Br)c(NC2(CO)CC2)cnn1CC1CC1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one?
The InChIKey is ZHYFYGZAHVNXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-10-9(15-12(7-17)3-4-12)5-14-16(11(10)18)6-8-1-2-8/h5,8,15,17H,1-4,6-7H2.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one has a molecular weight of 314.18 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one is sourced from PubChem (CID 114443191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).