4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one

C11H12BrN3O3S — CID 114432292

IUPAC4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC2CCS(=O)(=O)C2)c(Br)c1=O
InChIInChI=1S/C11H12BrN3O3S/c1-2-4-15-11(16)10(12)9(6-13-15)14-8-3-5-19(17,18)7-8/h1,6,8,14H,3-5,7H2
InChIKeyGFZFNVYTHWBZJG-UHFFFAOYSA-N
MW346.21 g/mol
LogP0.24
Rot. Bonds3

About 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114432292) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114432292
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC2CCS(=O)(=O)C2)c(Br)c1=O
InChIInChI=1S/C11H12BrN3O3S/c1-2-4-15-11(16)10(12)9(6-13-15)14-8-3-5-19(17,18)7-8/h1,6,8,14H,3-5,7H2
InChIKeyGFZFNVYTHWBZJG-UHFFFAOYSA-N
XLogP0.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432298
5-chloro-4-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432304
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433865
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114432292) is 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC2CCS(=O)(=O)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is GFZFNVYTHWBZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-2-4-15-11(16)10(12)9(6-13-15)14-8-3-5-19(17,18)7-8/h1,6,8,14H,3-5,7H2.
What are the key properties of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 346.21 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114432292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).