methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C21H24N6O5 — CID 122447278

IUPACmethyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(OCCCN)ccc2=O)c1
InChIInChI=1S/C21H24N6O5/c1-26-13-16(19(25-26)21(30)31-2)23-20(29)15-6-3-5-14(11-15)12-27-18(28)8-7-17(24-27)32-10-4-9-22/h3,5-8,11,13H,4,9-10,12,22H2,1-2H3,(H,23,29)
InChIKeyVXWQTNAYAVUUAQ-UHFFFAOYSA-N
MW440.46 g/mol
LogP0.79
Rot. Bonds9

About methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 122447278) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID122447278
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Namemethyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(OCCCN)ccc2=O)c1
InChIInChI=1S/C21H24N6O5/c1-26-13-16(19(25-26)21(30)31-2)23-20(29)15-6-3-5-14(11-15)12-27-18(28)8-7-17(24-27)32-10-4-9-22/h3,5-8,11,13H,4,9-10,12,22H2,1-2H3,(H,23,29)
InChIKeyVXWQTNAYAVUUAQ-UHFFFAOYSA-N
XLogP0.79
TPSA143.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 122447278) is methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(OCCCN)ccc2=O)c1.
What is the InChIKey of methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is VXWQTNAYAVUUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-26-13-16(19(25-26)21(30)31-2)23-20(29)15-6-3-5-14(11-15)12-27-18(28)8-7-17(24-27)32-10-4-9-22/h3,5-8,11,13H,4,9-10,12,22H2,1-2H3,(H,23,29).
What are the key properties of methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 122447278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).