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

C10H14BrN3O4S — CID 114432298

IUPAC4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCS(=O)(=O)C2)cnn1CCO
InChIInChI=1S/C10H14BrN3O4S/c11-9-8(5-12-14(2-3-15)10(9)16)13-7-1-4-19(17,18)6-7/h5,7,13,15H,1-4,6H2
InChIKeyIXFJLCBABMSADX-UHFFFAOYSA-N
MW352.21 g/mol
LogP-0.40
Rot. Bonds4

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

4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114432298) has the molecular formula C10H14BrN3O4S and a molecular weight of 352.21 g/mol. Its IUPAC name is 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114432298
Molecular FormulaC10H14BrN3O4S
Molecular Weight352.21 g/mol
Exact Mass350.99
IUPAC Name4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCS(=O)(=O)C2)cnn1CCO
InChIInChI=1S/C10H14BrN3O4S/c11-9-8(5-12-14(2-3-15)10(9)16)13-7-1-4-19(17,18)6-7/h5,7,13,15H,1-4,6H2
InChIKeyIXFJLCBABMSADX-UHFFFAOYSA-N
XLogP-0.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432292
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-bromo-2-(2-hydroxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794545
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114432298) is 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NC2CCS(=O)(=O)C2)cnn1CCO.
What is the InChIKey of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is IXFJLCBABMSADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4S/c11-9-8(5-12-14(2-3-15)10(9)16)13-7-1-4-19(17,18)6-7/h5,7,13,15H,1-4,6H2.
What are the key properties of 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 352.21 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114432298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).