methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C28H25FN4O4 — CID 135717809

About methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135717809) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
• PubChem CID: 135717809
• Molecular Formula: C28H25FN4O4
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.19
• IUPAC Name: methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
• SMILES: COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H25FN4O4/c1-18(30-31-27(35)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20)25-23(17-24(34)37-2)32-33(28(25)36)22-15-13-21(29)14-16-22/h3-16,26,32H,17H2,1-2H3,(H,31,35)/b30-18+
• InChIKey: UHXZIZIZRBAAIZ-UXHLAJHPSA-N
• XLogP: 3.69
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?

The IUPAC name of methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 135717809) is methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

What is the SMILES notation for methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?

The canonical SMILES for methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/NC(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?

The InChIKey is UHXZIZIZRBAAIZ-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-18(30-31-27(35)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20)25-23(17-24(34)37-2)32-33(28(25)36)22-15-13-21(29)14-16-22/h3-16,26,32H,17H2,1-2H3,(H,31,35)/b30-18+.

What are the key properties of methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?

methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 500.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135717809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).