5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one

C15H10BrClN4O3S — CID 133284598

IUPAC5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2sccc2Br)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10BrClN4O3S/c16-11-5-6-25-13(11)8-18-12-7-19-20(15(22)14(12)17)9-1-3-10(4-2-9)21(23)24/h1-7,18H,8H2
InChIKeyCOGQYNRWAOKPKC-UHFFFAOYSA-N
MW441.69 g/mol
LogP4.23
Rot. Bonds5

About 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one

5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133284598) has the molecular formula C15H10BrClN4O3S and a molecular weight of 441.69 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133284598
Molecular FormulaC15H10BrClN4O3S
Molecular Weight441.69 g/mol
Exact Mass439.93
IUPAC Name5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2sccc2Br)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10BrClN4O3S/c16-11-5-6-25-13(11)8-18-12-7-19-20(15(22)14(12)17)9-1-3-10(4-2-9)21(23)24/h1-7,18H,8H2
InChIKeyCOGQYNRWAOKPKC-UHFFFAOYSA-N
XLogP4.23
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359
5-[(3-bromothiophen-2-yl)methylamino]-2-butyl-4-chloropyridazin-3-one
CID 114440350
4-chloro-5-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133376121
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
4-chloro-5-[2-(2,4-difluorophenoxy)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133291698

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one (CID 133284598) is 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one is O=c1c(Cl)c(NCc2sccc2Br)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is COGQYNRWAOKPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN4O3S/c16-11-5-6-25-13(11)8-18-12-7-19-20(15(22)14(12)17)9-1-3-10(4-2-9)21(23)24/h1-7,18H,8H2.
What are the key properties of 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one?
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 441.69 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133284598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).