5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one

C12H11BrClN3OS — CID 114440359

IUPAC5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2sccc2Br)c(Cl)c1=O
InChIInChI=1S/C12H11BrClN3OS/c1-2-4-17-12(18)11(14)9(6-16-17)15-7-10-8(13)3-5-19-10/h2-3,5-6,15H,1,4,7H2
InChIKeyGTZOAYHDYTYIJV-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.52
Rot. Bonds5

About 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one

5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one (PubChem CID 114440359) has the molecular formula C12H11BrClN3OS and a molecular weight of 360.66 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
PubChem CID114440359
Molecular FormulaC12H11BrClN3OS
Molecular Weight360.66 g/mol
Exact Mass358.95
IUPAC Name5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2sccc2Br)c(Cl)c1=O
InChIInChI=1S/C12H11BrClN3OS/c1-2-4-17-12(18)11(14)9(6-16-17)15-7-10-8(13)3-5-19-10/h2-3,5-6,15H,1,4,7H2
InChIKeyGTZOAYHDYTYIJV-UHFFFAOYSA-N
XLogP3.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.52
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

5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one
CID 114440350
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750
4-chloro-5-[(5-chlorothiophen-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114438563
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
CID 114435540
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-chloro-5-(1,2,4-oxadiazol-3-ylmethylamino)-2-prop-2-enylpyridazin-3-one
CID 106403227
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-5-[(1-hydroxycyclopentyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439293
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one (CID 114440359) is 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2sccc2Br)c(Cl)c1=O.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
The InChIKey is GTZOAYHDYTYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3OS/c1-2-4-17-12(18)11(14)9(6-16-17)15-7-10-8(13)3-5-19-10/h2-3,5-6,15H,1,4,7H2.
What are the key properties of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one has a molecular weight of 360.66 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114440359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).