4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

C15H20BrN3OS — CID 114435799

IUPAC4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1cc(C(C)Nc2cnn(C(C)C)c(=O)c2Br)c(C)s1
InChIInChI=1S/C15H20BrN3OS/c1-8(2)19-15(20)14(16)13(7-17-19)18-10(4)12-6-9(3)21-11(12)5/h6-8,10,18H,1-5H3
InChIKeyGDBZEZFFUFAZSF-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.44
Rot. Bonds4

About 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114435799) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114435799
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1cc(C(C)Nc2cnn(C(C)C)c(=O)c2Br)c(C)s1
InChIInChI=1S/C15H20BrN3OS/c1-8(2)19-15(20)14(16)13(7-17-19)18-10(4)12-6-9(3)21-11(12)5/h6-8,10,18H,1-5H3
InChIKeyGDBZEZFFUFAZSF-UHFFFAOYSA-N
XLogP4.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (CID 114435799) is 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is Cc1cc(C(C)Nc2cnn(C(C)C)c(=O)c2Br)c(C)s1.
What is the InChIKey of 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is GDBZEZFFUFAZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-8(2)19-15(20)14(16)13(7-17-19)18-10(4)12-6-9(3)21-11(12)5/h6-8,10,18H,1-5H3.
What are the key properties of 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 370.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114435799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).