methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C28H25ClN4O6 — CID 19406765

About methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406765) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
• PubChem CID: 19406765
• Molecular Formula: C28H25ClN4O6
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.15
• IUPAC Name: methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c1C
• InChI: InChI=1S/C28H25ClN4O6/c1-17-26(18(2)32(31-17)15-21-6-4-5-7-23(21)28(35)38-3)30-27(34)20-10-8-19(9-11-20)16-39-25-13-12-22(33(36)37)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,34)
• InChIKey: FCCPGMVSBDBYKM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406765) is methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c1C.

What is the InChIKey of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

The InChIKey is FCCPGMVSBDBYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-17-26(18(2)32(31-17)15-21-6-4-5-7-23(21)28(35)38-3)30-27(34)20-10-8-19(9-11-20)16-39-25-13-12-22(33(36)37)14-24(25)29/h4-14H,15-16H2,1-3H3,(H,30,34).

What are the key properties of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 548.98 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).