methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C30H40N6O6 — CID 122445325

About methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 122445325) has the molecular formula C30H40N6O6 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
• PubChem CID: 122445325
• Molecular Formula: C30H40N6O6
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.30
• IUPAC Name: methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
• SMILES: COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCNC(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C30H40N6O6/c1-30(2,3)42-29(39)31-13-6-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(24-11-15-41-16-12-24)34-26(25)28(38)40-4/h8-10,17-20,24H,5-7,11-16H2,1-4H3,(H,31,39)(H,33,37)
• InChIKey: XWGJHMUDTRYTEI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The IUPAC name of methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 122445325) is methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

What is the SMILES notation for methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The canonical SMILES for methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCNC(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The InChIKey is XWGJHMUDTRYTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O6/c1-30(2,3)42-29(39)31-13-6-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(24-11-15-41-16-12-24)34-26(25)28(38)40-4/h8-10,17-20,24H,5-7,11-16H2,1-4H3,(H,31,39)(H,33,37).

What are the key properties of methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122445325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).