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

C14H14BrN3OS — CID 114435559

IUPAC4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
SMILESC#CCn1ncc(NC(C)Cc2ccsc2)c(Br)c1=O
InChIInChI=1S/C14H14BrN3OS/c1-3-5-18-14(19)13(15)12(8-16-18)17-10(2)7-11-4-6-20-9-11/h1,4,6,8-10,17H,5,7H2,2H3
InChIKeyIDXYZFOHQUSMRN-UHFFFAOYSA-N
MW352.26 g/mol
LogP2.74
Rot. Bonds5

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

4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one (PubChem CID 114435559) 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-3-ylpropan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
PubChem CID114435559
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
SMILESC#CCn1ncc(NC(C)Cc2ccsc2)c(Br)c1=O
InChIInChI=1S/C14H14BrN3OS/c1-3-5-18-14(19)13(15)12(8-16-18)17-10(2)7-11-4-6-20-9-11/h1,4,6,8-10,17H,5,7H2,2H3
InChIKeyIDXYZFOHQUSMRN-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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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
CID 114435565
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-chloro-2-propyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
CID 114435566
1,5-dimethyl-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-4-amine
CID 115923213
4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106162164
4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114441358
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one (CID 114435559) is 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one is C#CCn1ncc(NC(C)Cc2ccsc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one?
The InChIKey is IDXYZFOHQUSMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-3-5-18-14(19)13(15)12(8-16-18)17-10(2)7-11-4-6-20-9-11/h1,4,6,8-10,17H,5,7H2,2H3.
What are the key properties of 4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one?
4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-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-3-ylpropan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114435559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).