N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide

C21H17BrFN5O3 — CID 166391428

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide (PubChem CID 166391428) has the molecular formula C21H17BrFN5O3 and a molecular weight of 486.30 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
• PubChem CID: 166391428
• Molecular Formula: C21H17BrFN5O3
• Molecular Weight: 486.30 g/mol
• Exact Mass: 485.05
• IUPAC Name: N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
• SMILES: Cc1nc(COc2ccc(C(=O)Nc3nn(Cc4ccccc4F)cc3Br)cc2)no1
• InChI: InChI=1S/C21H17BrFN5O3/c1-13-24-19(27-31-13)12-30-16-8-6-14(7-9-16)21(29)25-20-17(22)11-28(26-20)10-15-4-2-3-5-18(15)23/h2-9,11H,10,12H2,1H3,(H,25,26,29)
• InChIKey: JXRSXYUHOJHJEC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.30
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide?

The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide (CID 166391428) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide.

What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide?

The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide is Cc1nc(COc2ccc(C(=O)Nc3nn(Cc4ccccc4F)cc3Br)cc2)no1.

What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide?

The InChIKey is JXRSXYUHOJHJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O3/c1-13-24-19(27-31-13)12-30-16-8-6-14(7-9-16)21(29)25-20-17(22)11-28(26-20)10-15-4-2-3-5-18(15)23/h2-9,11H,10,12H2,1H3,(H,25,26,29).

What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide?

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide has a molecular weight of 486.30 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide is sourced from PubChem (CID 166391428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).