1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C28H27BrN4O3 — CID 175398280

About 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 175398280) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
• PubChem CID: 175398280
• Molecular Formula: C28H27BrN4O3
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.13
• IUPAC Name: 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
• SMILES: CNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccc(OC)cc2)nn1Cc1ccccc1
• InChI: InChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-20-9-6-10-22(29)15-20)31-28(35)26-17-24(21-11-13-23(36-2)14-12-21)32-33(26)18-19-7-4-3-5-8-19/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: UHHFTBUYDQECOC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 175398280) is 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is CNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccc(OC)cc2)nn1Cc1ccccc1.

What is the InChIKey of 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?

The InChIKey is UHHFTBUYDQECOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-20-9-6-10-22(29)15-20)31-28(35)26-17-24(21-11-13-23(36-2)14-12-21)32-33(26)18-19-7-4-3-5-8-19/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?

1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 547.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175398280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).