benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium

C24H26N3O3+ — CID 8900856

About benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium

benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium (PubChem CID 8900856) has the molecular formula C24H26N3O3+ and a molecular weight of 404.49 g/mol. Its IUPAC name is benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium
• PubChem CID: 8900856
• Molecular Formula: C24H26N3O3+
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.20
• IUPAC Name: benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium
• SMILES: COc1ccc(C2=NN(C(=O)C[NH+](C)Cc3ccccc3)[C@@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C24H25N3O3/c1-26(16-18-7-4-3-5-8-18)17-24(28)27-22(23-9-6-14-30-23)15-21(25-27)19-10-12-20(29-2)13-11-19/h3-14,22H,15-17H2,1-2H3/p+1/t22-/m1/s1
• InChIKey: KYIHCUMADCEEDV-JOCHJYFZSA-O
• XLogP: 2.68
• TPSA: 59.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?

The IUPAC name of benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium (CID 8900856) is benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium.

What is the SMILES notation for benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?

The canonical SMILES for benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium is COc1ccc(C2=NN(C(=O)C[NH+](C)Cc3ccccc3)[C@@H](c3ccco3)C2)cc1.

What is the InChIKey of benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?

The InChIKey is KYIHCUMADCEEDV-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H25N3O3/c1-26(16-18-7-4-3-5-8-18)17-24(28)27-22(23-9-6-14-30-23)15-21(25-27)19-10-12-20(29-2)13-11-19/h3-14,22H,15-17H2,1-2H3/p+1/t22-/m1/s1.

What are the key properties of benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium?

benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium has a molecular weight of 404.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8900856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).