methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

C24H26N8O4 — CID 122471475

IUPACmethyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)cn1
InChIInChI=1S/C24H26N8O4/c1-25-9-10-31-14-18(12-26-31)19-7-8-21(33)32(28-19)13-16-5-4-6-17(11-16)23(34)27-20-15-30(2)29-22(20)24(35)36-3/h4-8,11-12,14-15,25H,9-10,13H2,1-3H3,(H,27,34)
InChIKeyXZSYWJQFAXFURU-UHFFFAOYSA-N
MW490.52 g/mol
LogP1.15
Rot. Bonds9

About methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122471475) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID122471475
Molecular FormulaC24H26N8O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Namemethyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)cn1
InChIInChI=1S/C24H26N8O4/c1-25-9-10-31-14-18(12-26-31)19-7-8-21(33)32(28-19)13-16-5-4-6-17(11-16)23(34)27-20-15-30(2)29-22(20)24(35)36-3/h4-8,11-12,14-15,25H,9-10,13H2,1-3H3,(H,27,34)
InChIKeyXZSYWJQFAXFURU-UHFFFAOYSA-N
XLogP1.15
TPSA137.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122471475) is methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is CNCCn1cc(-c2ccc(=O)n(Cc3cccc(C(=O)Nc4cn(C)nc4C(=O)OC)c3)n2)cn1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is XZSYWJQFAXFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-25-9-10-31-14-18(12-26-31)19-7-8-21(33)32(28-19)13-16-5-4-6-17(11-16)23(34)27-20-15-30(2)29-22(20)24(35)36-3/h4-8,11-12,14-15,25H,9-10,13H2,1-3H3,(H,27,34).
What are the key properties of methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122471475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).