4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one

C14H14BrN3OS — CID 114437770

IUPAC4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one
SMILESC#CCn1ncc(NC(C)Cc2cccs2)c(Br)c1=O
InChIInChI=1S/C14H14BrN3OS/c1-3-6-18-14(19)13(15)12(9-16-18)17-10(2)8-11-5-4-7-20-11/h1,4-5,7,9-10,17H,6,8H2,2H3
InChIKeyFQSLIKNETOHETK-UHFFFAOYSA-N
MW352.26 g/mol
LogP2.74
Rot. Bonds5

About 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one

4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one (PubChem CID 114437770) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one
PubChem CID114437770
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one
SMILESC#CCn1ncc(NC(C)Cc2cccs2)c(Br)c1=O
InChIInChI=1S/C14H14BrN3OS/c1-3-6-18-14(19)13(15)12(9-16-18)17-10(2)8-11-5-4-7-20-11/h1,4-5,7,9-10,17H,6,8H2,2H3
InChIKeyFQSLIKNETOHETK-UHFFFAOYSA-N
XLogP2.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one (CID 114437770) is 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one is C#CCn1ncc(NC(C)Cc2cccs2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one?
The InChIKey is FQSLIKNETOHETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-3-6-18-14(19)13(15)12(9-16-18)17-10(2)8-11-5-4-7-20-11/h1,4-5,7,9-10,17H,6,8H2,2H3.
What are the key properties of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one?
4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one has a molecular weight of 352.26 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114437770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).