N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide

C28H25N5O5 — CID 24747815

About N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide

N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 24747815) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
• PubChem CID: 24747815
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
• InChI: InChI=1S/C28H25N5O5/c1-37-27-13-6-5-10-21(27)17-29-28(34)26-16-24(19-8-3-2-4-9-19)30-32(26)18-23-15-25(31-38-23)20-11-7-12-22(14-20)33(35)36/h2-14,16,23H,15,17-18H2,1H3,(H,29,34)
• InChIKey: FTNQZBXWJPZULV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.59
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 N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide (CID 24747815) is N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?

The InChIKey is FTNQZBXWJPZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-37-27-13-6-5-10-21(27)17-29-28(34)26-16-24(19-8-3-2-4-9-19)30-32(26)18-23-15-25(31-38-23)20-11-7-12-22(14-20)33(35)36/h2-14,16,23H,15,17-18H2,1H3,(H,29,34).

What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide?

N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 24747815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).