[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C26H28N3O2+ — CID 8898611

About [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 8898611) has the molecular formula C26H28N3O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

• Compound Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
• PubChem CID: 8898611
• Molecular Formula: C26H28N3O2+
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.22
• IUPAC Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH2+][C@@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C26H27N3O2/c1-19(20-9-5-3-6-10-20)27-18-26(30)29-25(22-13-15-23(31-2)16-14-22)17-24(28-29)21-11-7-4-8-12-21/h3-16,19,25,27H,17-18H2,1-2H3/p+1/t19-,25-/m0/s1
• InChIKey: ALQARUAEXPTESM-DFBJGRDBSA-O
• XLogP: 3.70
• TPSA: 58.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

The IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 8898611) is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

What is the SMILES notation for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

The canonical SMILES for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH2+][C@@H](C)c2ccccc2)cc1.

What is the InChIKey of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

The InChIKey is ALQARUAEXPTESM-DFBJGRDBSA-O. The full InChI is InChI=1S/C26H27N3O2/c1-19(20-9-5-3-6-10-20)27-18-26(30)29-25(22-13-15-23(31-2)16-14-22)17-24(28-29)21-11-7-4-8-12-21/h3-16,19,25,27H,17-18H2,1-2H3/p+1/t19-,25-/m0/s1.

What are the key properties of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 414.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 8898611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).