4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one

C13H19BrN4O — CID 114443592

IUPAC4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCC(NC)CC2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-3-6-18-13(19)12(14)11(9-16-18)17-7-4-10(15-2)5-8-17/h3,9-10,15H,1,4-8H2,2H3
InChIKeyOLCFEBKKFOQYSU-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.38
Rot. Bonds4

About 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one (PubChem CID 114443592) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
PubChem CID114443592
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCC(NC)CC2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-3-6-18-13(19)12(14)11(9-16-18)17-7-4-10(15-2)5-8-17/h3,9-10,15H,1,4-8H2,2H3
InChIKeyOLCFEBKKFOQYSU-UHFFFAOYSA-N
XLogP1.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444351
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444225
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one (CID 114443592) is 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N2CCC(NC)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
The InChIKey is OLCFEBKKFOQYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-3-6-18-13(19)12(14)11(9-16-18)17-7-4-10(15-2)5-8-17/h3,9-10,15H,1,4-8H2,2H3.
What are the key properties of 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one has a molecular weight of 327.23 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114443592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).