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

C14H21BrN4O — CID 114436257

IUPAC4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCCN2C)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-3-7-19-14(20)13(15)12(10-17-19)16-9-11-6-4-5-8-18(11)2/h3,10-11,16H,1,4-9H2,2H3
InChIKeyNWKVNHGYQWNLHB-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.09
Rot. Bonds5

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

4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114436257) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114436257
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCCN2C)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-3-7-19-14(20)13(15)12(10-17-19)16-9-11-6-4-5-8-18(11)2/h3,10-11,16H,1,4-9H2,2H3
InChIKeyNWKVNHGYQWNLHB-UHFFFAOYSA-N
XLogP2.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
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-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
CID 114440415
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441691
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-chloro-2-methyl-5-[(1-methylpiperidin-2-yl)methylamino]pyridazin-3-one
CID 114417794
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-chloro-2-(2-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methylamino]pyridazin-3-one
CID 114436261

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114436257) is 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC2CCCCN2C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is NWKVNHGYQWNLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-3-7-19-14(20)13(15)12(10-17-19)16-9-11-6-4-5-8-18(11)2/h3,10-11,16H,1,4-9H2,2H3.
What are the key properties of 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 341.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114436257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).