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

C29H27N5O5 — CID 25102737

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

N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide (PubChem CID 25102737) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
• PubChem CID: 25102737
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1
• InChI: InChI=1S/C29H27N5O5/c1-19-8-3-5-12-24(19)27-16-26(29(35)30-17-21-9-4-6-13-28(21)38-2)31-33(27)18-23-15-25(32-39-23)20-10-7-11-22(14-20)34(36)37/h3-14,16,23H,15,17-18H2,1-2H3,(H,30,35)
• InChIKey: COFMXHXIUKNMPD-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	4.90
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]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide (CID 25102737) is N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide is COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1.

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

The InChIKey is COFMXHXIUKNMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-19-8-3-5-12-24(19)27-16-26(29(35)30-17-21-9-4-6-13-28(21)38-2)31-33(27)18-23-15-25(32-39-23)20-10-7-11-22(14-20)34(36)37/h3-14,16,23H,15,17-18H2,1-2H3,(H,30,35).

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

N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 4.90, 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]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 25102737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).