N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C24H23BrN4O3 — CID 19486117

About N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19486117) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 19486117
• Molecular Formula: C24H23BrN4O3
• Molecular Weight: 495.38 g/mol
• Exact Mass: 494.10
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cccc(C)c1OCc1c(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)noc1C
• InChI: InChI=1S/C24H23BrN4O3/c1-15-5-4-6-16(2)23(15)31-14-20-17(3)32-28-22(20)24(30)26-21-11-12-29(27-21)13-18-7-9-19(25)10-8-18/h4-12H,13-14H2,1-3H3,(H,26,27,30)
• InChIKey: RIVLHQVSRWJJNB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19486117) is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cccc(C)c1OCc1c(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)noc1C.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is RIVLHQVSRWJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-15-5-4-6-16(2)23(15)31-14-20-17(3)32-28-22(20)24(30)26-21-11-12-29(27-21)13-18-7-9-19(25)10-8-18/h4-12H,13-14H2,1-3H3,(H,26,27,30).

What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19486117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).