Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C₂₅H₃₁N₅O₆ — CID 153179960

About Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 153179960) has the molecular formula C₂₅H₃₁N₅O₆ and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
• PubChem CID: 153179960
• Molecular Formula: C₂₅H₃₁N₅O₆
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.23
• IUPAC Name: methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
• SMILES: [H]/N=C/C(=C\NC(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cn(C3CCOCC3)nc2C(=O)OC)c1
• InChI: InChI=1S/C25H31N5O6/c1-25(2,3)36-24(33)27-14-18(13-26)16-6-5-7-17(12-16)22(31)28-20-15-30(19-8-10-35-11-9-19)29-21(20)23(32)34-4/h5-7,12-15,19,26H,8-11H2,1-4H3,(H,27,33)(H,28,31)/b18-14+,26-13+
• InChIKey: WFYWTEPHSJTERJ-IYUUESTDSA-N
• XLogP: 3.79
• TPSA: 144.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The IUPAC name of Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 153179960) is methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

What is the SMILES notation for Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The canonical SMILES for Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is [H]/N=C/C(=C\NC(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cn(C3CCOCC3)nc2C(=O)OC)c1.

What is the InChIKey of Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

The InChIKey is WFYWTEPHSJTERJ-IYUUESTDSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-25(2,3)36-24(33)27-14-18(13-26)16-6-5-7-17(12-16)22(31)28-20-15-30(19-8-10-35-11-9-19)29-21(20)23(32)34-4/h5-7,12-15,19,26H,8-11H2,1-4H3,(H,27,33)(H,28,31)/b18-14+,26-13+.

What are the key properties of Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?

Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 153179960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153179960 — identifiers, structure, computed properties (public domain)

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