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

C28H32N8O6 — CID 122445447

IUPACmethyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCNC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C28H32N8O6/c1-28(2,3)42-27(40)29-11-12-35-16-20(14-30-35)21-9-10-23(37)36(32-21)15-18-7-6-8-19(13-18)25(38)31-22-17-34(4)33-24(22)26(39)41-5/h6-10,13-14,16-17H,11-12,15H2,1-5H3,(H,29,40)(H,31,38)
InChIKeyGJLMSFWBLJVEMP-UHFFFAOYSA-N
MW576.61 g/mol
LogP2.45
Rot. Bonds9

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

methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122445447) has the molecular formula C28H32N8O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID122445447
Molecular FormulaC28H32N8O6
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC Namemethyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCNC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C28H32N8O6/c1-28(2,3)42-27(40)29-11-12-35-16-20(14-30-35)21-9-10-23(37)36(32-21)15-18-7-6-8-19(13-18)25(38)31-22-17-34(4)33-24(22)26(39)41-5/h6-10,13-14,16-17H,11-12,15H2,1-5H3,(H,29,40)(H,31,38)
InChIKeyGJLMSFWBLJVEMP-UHFFFAOYSA-N
XLogP2.45
TPSA164.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122445447) is methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cnn(CCNC(=O)OC(C)(C)C)c3)ccc2=O)c1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is GJLMSFWBLJVEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O6/c1-28(2,3)42-27(40)29-11-12-35-16-20(14-30-35)21-9-10-23(37)36(32-21)15-18-7-6-8-19(13-18)25(38)31-22-17-34(4)33-24(22)26(39)41-5/h6-10,13-14,16-17H,11-12,15H2,1-5H3,(H,29,40)(H,31,38).
What are the key properties of methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 576.61 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122445447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).