4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C12H9Br2N3OS — CID 114440356

IUPAC4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2sccc2Br)c(Br)c1=O
InChIInChI=1S/C12H9Br2N3OS/c1-2-4-17-12(18)11(14)9(6-16-17)15-7-10-8(13)3-5-19-10/h1,3,5-6,15H,4,7H2
InChIKeyIDTCZIIKSCSEOB-UHFFFAOYSA-N
MW403.10 g/mol
LogP3.08
Rot. Bonds4

About 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114440356) has the molecular formula C12H9Br2N3OS and a molecular weight of 403.10 g/mol. Its IUPAC name is 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114440356
Molecular FormulaC12H9Br2N3OS
Molecular Weight403.10 g/mol
Exact Mass400.88
IUPAC Name4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2sccc2Br)c(Br)c1=O
InChIInChI=1S/C12H9Br2N3OS/c1-2-4-17-12(18)11(14)9(6-16-17)15-7-10-8(13)3-5-19-10/h1,3,5-6,15H,4,7H2
InChIKeyIDTCZIIKSCSEOB-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
4-bromo-2-prop-2-ynyl-5-(pyridin-2-ylmethylamino)pyridazin-3-one
CID 114432549
4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114440240
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434402
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114437268
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114440356) is 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCc2sccc2Br)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is IDTCZIIKSCSEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3OS/c1-2-4-17-12(18)11(14)9(6-16-17)15-7-10-8(13)3-5-19-10/h1,3,5-6,15H,4,7H2.
What are the key properties of 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 403.10 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114440356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).