N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide

C29H30N4O7 — CID 135728773

About N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide

N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 135728773) has the molecular formula C29H30N4O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
• PubChem CID: 135728773
• Molecular Formula: C29H30N4O7
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.21
• IUPAC Name: N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
• SMILES: COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H30N4O7/c1-17(30-31-28(34)19-15-23(38-4)27(40-6)24(16-19)39-5)25-26(18-7-11-21(36-2)12-8-18)32-33(29(25)35)20-9-13-22(37-3)14-10-20/h7-16,32H,1-6H3,(H,31,34)/b30-17+
• InChIKey: PCLDHWDCSFZAGR-OCSSWDANSA-N
• XLogP: 4.03
• TPSA: 125.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide (CID 135728773) is N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide is COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2/C(C)=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

The InChIKey is PCLDHWDCSFZAGR-OCSSWDANSA-N. The full InChI is InChI=1S/C29H30N4O7/c1-17(30-31-28(34)19-15-23(38-4)27(40-6)24(16-19)39-5)25-26(18-7-11-21(36-2)12-8-18)32-33(29(25)35)20-9-13-22(37-3)14-10-20/h7-16,32H,1-6H3,(H,31,34)/b30-17+.

What are the key properties of N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide?

N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 546.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 135728773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).