[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C24H26N3O2S+ — CID 9054548

About [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054548) has the molecular formula C24H26N3O2S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

• Compound Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
• PubChem CID: 9054548
• Molecular Formula: C24H26N3O2S+
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.17
• IUPAC Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH+](C)Cc2ccsc2)cc1
• InChI: InChI=1S/C24H25N3O2S/c1-26(15-18-12-13-30-17-18)16-24(28)27-23(20-8-10-21(29-2)11-9-20)14-22(25-27)19-6-4-3-5-7-19/h3-13,17,23H,14-16H2,1-2H3/p+1/t23-/m0/s1
• InChIKey: MMWNYHHUFWJEJH-QHCPKHFHSA-O
• XLogP: 3.15
• TPSA: 46.34 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	420.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054548) is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

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

The canonical SMILES for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH+](C)Cc2ccsc2)cc1.

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

The InChIKey is MMWNYHHUFWJEJH-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H25N3O2S/c1-26(15-18-12-13-30-17-18)16-24(28)27-23(20-8-10-21(29-2)11-9-20)14-22(25-27)19-6-4-3-5-7-19/h3-13,17,23H,14-16H2,1-2H3/p+1/t23-/m0/s1.

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

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 420.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).