3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H19BrN4O2 — CID 2972041

About 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2972041) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 2972041
• Molecular Formula: C21H19BrN4O2
• Molecular Weight: 439.31 g/mol
• Exact Mass: 438.07
• IUPAC Name: 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)n1
• InChI: InChI=1S/C21H19BrN4O2/c1-14-5-2-3-6-16(14)13-26-10-9-20(24-26)23-21(27)19-12-18(25-28-19)15-7-4-8-17(22)11-15/h2-11,19H,12-13H2,1H3,(H,23,24,27)
• InChIKey: FEJJGCSVTNOFIC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.31
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2972041) is 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)n1.

What is the InChIKey of 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is FEJJGCSVTNOFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-14-5-2-3-6-16(14)13-26-10-9-20(24-26)23-21(27)19-12-18(25-28-19)15-7-4-8-17(22)11-15/h2-11,19H,12-13H2,1H3,(H,23,24,27).

What are the key properties of 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2972041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).