methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

C26H32N6O7 — CID 122445429

About methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122445429) has the molecular formula C26H32N6O7 and a molecular weight of 540.58 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
• PubChem CID: 122445429
• Molecular Formula: C26H32N6O7
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.23
• IUPAC Name: methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
• SMILES: COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(OCCCNC(=O)OC(C)(C)C)ccc2=O)c1
• InChI: InChI=1S/C26H32N6O7/c1-26(2,3)39-25(36)27-12-7-13-38-20-10-11-21(33)32(29-20)15-17-8-6-9-18(14-17)23(34)28-19-16-31(4)30-22(19)24(35)37-5/h6,8-11,14,16H,7,12-13,15H2,1-5H3,(H,27,36)(H,28,34)
• InChIKey: LRJASIXSRMHMTB-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 155.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?

The IUPAC name of methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122445429) is methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

What is the SMILES notation for methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?

The canonical SMILES for methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(OCCCNC(=O)OC(C)(C)C)ccc2=O)c1.

What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?

The InChIKey is LRJASIXSRMHMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O7/c1-26(2,3)39-25(36)27-12-7-13-38-20-10-11-21(33)32(29-20)15-17-8-6-9-18(14-17)23(34)28-19-16-31(4)30-22(19)24(35)37-5/h6,8-11,14,16H,7,12-13,15H2,1-5H3,(H,27,36)(H,28,34).

What are the key properties of methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?

methyl 1-methyl-4-[[3-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 540.58 g/mol, XLogP of 2.36, 10 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122445429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).