ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate

C19H21N5O3 — CID 20950336

IUPACethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2c(C)nn3cnnc3c2C)cc1
InChIInChI=1S/C19H21N5O3/c1-4-27-19(26)14-5-7-15(8-6-14)21-17(25)10-9-16-12(2)18-22-20-11-24(18)23-13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,21,25)
InChIKeyQMZRIXDFIPDPGR-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate

ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate (PubChem CID 20950336) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate
PubChem CID20950336
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nameethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2c(C)nn3cnnc3c2C)cc1
InChIInChI=1S/C19H21N5O3/c1-4-27-19(26)14-5-7-15(8-6-14)21-17(25)10-9-16-12(2)18-22-20-11-24(18)23-13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,21,25)
InChIKeyQMZRIXDFIPDPGR-UHFFFAOYSA-N
XLogP2.49
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate with MolForge

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Related Compounds

N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
CID 46341445
N-(3,5-dimethoxyphenyl)-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
CID 20950279
ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoylamino]benzoate
CID 110385589
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
CID 110697987
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate (CID 20950336) is ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2c(C)nn3cnnc3c2C)cc1.
What is the InChIKey of ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate?
The InChIKey is QMZRIXDFIPDPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-27-19(26)14-5-7-15(8-6-14)21-17(25)10-9-16-12(2)18-22-20-11-24(18)23-13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,21,25).
What are the key properties of ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate?
ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate is sourced from PubChem (CID 20950336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).