4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one

C13H13Br2N3OS — CID 114438594

IUPAC4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2cc(Br)cs2)cnn1CC1CC1
InChIInChI=1S/C13H13Br2N3OS/c14-9-3-10(20-7-9)4-16-11-5-17-18(6-8-1-2-8)13(19)12(11)15/h3,5,7-8,16H,1-2,4,6H2
InChIKeyXUAAPHAUZQWLAA-UHFFFAOYSA-N
MW419.14 g/mol
LogP3.85
Rot. Bonds5

About 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one

4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one (PubChem CID 114438594) has the molecular formula C13H13Br2N3OS and a molecular weight of 419.14 g/mol. Its IUPAC name is 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
PubChem CID114438594
Molecular FormulaC13H13Br2N3OS
Molecular Weight419.14 g/mol
Exact Mass416.91
IUPAC Name4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2cc(Br)cs2)cnn1CC1CC1
InChIInChI=1S/C13H13Br2N3OS/c14-9-3-10(20-7-9)4-16-11-5-17-18(6-8-1-2-8)13(19)12(11)15/h3,5,7-8,16H,1-2,4,6H2
InChIKeyXUAAPHAUZQWLAA-UHFFFAOYSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(4-bromothiophen-2-yl)methylamino]-2-(cyclobutylmethyl)pyridazin-3-one
CID 114438582
methyl 2-[5-bromo-4-[(4-bromothiophen-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114438589
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-2-(cyclopropylmethyl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyridazin-3-one
CID 114434385
4-bromo-2-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]pyridazin-3-one
CID 114439956
4-bromo-2-(cyclopropylmethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325934
4-bromo-2-(cyclopropylmethyl)-5-[(4-methylmorpholin-2-yl)methylamino]pyridazin-3-one
CID 114439863
4-bromo-2-(cyclopropylmethyl)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyridazin-3-one
CID 114432134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one (CID 114438594) is 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one is O=c1c(Br)c(NCc2cc(Br)cs2)cnn1CC1CC1.
What is the InChIKey of 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one?
The InChIKey is XUAAPHAUZQWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3OS/c14-9-3-10(20-7-9)4-16-11-5-17-18(6-8-1-2-8)13(19)12(11)15/h3,5,7-8,16H,1-2,4,6H2.
What are the key properties of 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one?
4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one has a molecular weight of 419.14 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-bromothiophen-2-yl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one is sourced from PubChem (CID 114438594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).