3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride

C16H11Cl2N3O — CID 139270206

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride
SMILESCc1ccc(C(=O)Cl)cc1C#Cc1cnc2cccnn12.Cl
InChIInChI=1S/C16H10ClN3O.ClH/c1-11-4-5-13(16(17)21)9-12(11)6-7-14-10-18-15-3-2-8-19-20(14)15;/h2-5,8-10H,1H3;1H
InChIKeyRTYMBJOGBBADIJ-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.24
Rot. Bonds1

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride (PubChem CID 139270206) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride
PubChem CID139270206
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride
SMILESCc1ccc(C(=O)Cl)cc1C#Cc1cnc2cccnn12.Cl
InChIInChI=1S/C16H10ClN3O.ClH/c1-11-4-5-13(16(17)21)9-12(11)6-7-14-10-18-15-3-2-8-19-20(14)15;/h2-5,8-10H,1H3;1H
InChIKeyRTYMBJOGBBADIJ-UHFFFAOYSA-N
XLogP3.24
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 118013022
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
CID 166632463
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 153392577
N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
CID 144647366
N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826821
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone
CID 148579565
2-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 153221851
1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 176804927
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 76974343
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride (CID 139270206) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride is Cc1ccc(C(=O)Cl)cc1C#Cc1cnc2cccnn12.Cl.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride?
The InChIKey is RTYMBJOGBBADIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O.ClH/c1-11-4-5-13(16(17)21)9-12(11)6-7-14-10-18-15-3-2-8-19-20(14)15;/h2-5,8-10H,1H3;1H.
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride has a molecular weight of 332.19 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride is sourced from PubChem (CID 139270206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).