4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one

C13H19BrN4O — CID 106996090

IUPAC4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCNC(C)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-3-6-18-13(19)12(14)11(8-16-18)17-10-4-5-15-9(2)7-10/h3,8-10,15,17H,1,4-7H2,2H3
InChIKeyOESVMNJHYNWPEB-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.74
Rot. Bonds4

About 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106996090) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID106996090
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCNC(C)C2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-3-6-18-13(19)12(14)11(8-16-18)17-10-4-5-15-9(2)7-10/h3,8-10,15,17H,1,4-7H2,2H3
InChIKeyOESVMNJHYNWPEB-UHFFFAOYSA-N
XLogP1.74
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one
CID 106996089
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
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-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-chloro-2-(2-methoxyethyl)-5-[(2-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 106995934
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one (CID 106996090) is 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCNC(C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is OESVMNJHYNWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-3-6-18-13(19)12(14)11(8-16-18)17-10-4-5-15-9(2)7-10/h3,8-10,15,17H,1,4-7H2,2H3.
What are the key properties of 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 327.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106996090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).