methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

C22H26N6O5 — CID 122471477

IUPACmethyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1
InChIInChI=1S/C22H26N6O5/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30)
InChIKeyLLDWXUFLLVRMNS-UHFFFAOYSA-N
MW454.49 g/mol
LogP1.05
Rot. Bonds10

About methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122471477) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID122471477
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Namemethyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1
InChIInChI=1S/C22H26N6O5/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30)
InChIKeyLLDWXUFLLVRMNS-UHFFFAOYSA-N
XLogP1.05
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122471477) is methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is LLDWXUFLLVRMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30).
What are the key properties of methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[3-[3-(methylamino)propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122471477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).