N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

C22H19BrN4O2S — CID 16571949

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (PubChem CID 16571949) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
• PubChem CID: 16571949
• Molecular Formula: C22H19BrN4O2S
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.04
• IUPAC Name: N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
• SMILES: Cc1nc(COc2cccc(C(=O)Nc3ccnn3Cc3ccc(Br)cc3)c2)cs1
• InChI: InChI=1S/C22H19BrN4O2S/c1-15-25-19(14-30-15)13-29-20-4-2-3-17(11-20)22(28)26-21-9-10-24-27(21)12-16-5-7-18(23)8-6-16/h2-11,14H,12-13H2,1H3,(H,26,28)
• InChIKey: XUEZGMZYTJJMRA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?

The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (CID 16571949) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?

The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is Cc1nc(COc2cccc(C(=O)Nc3ccnn3Cc3ccc(Br)cc3)c2)cs1.

What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?

The InChIKey is XUEZGMZYTJJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-15-25-19(14-30-15)13-29-20-4-2-3-17(11-20)22(28)26-21-9-10-24-27(21)12-16-5-7-18(23)8-6-16/h2-11,14H,12-13H2,1H3,(H,26,28).

What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide has a molecular weight of 483.39 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 16571949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).