1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione

C25H28N4O4 — CID 41139986

About 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione

1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione (PubChem CID 41139986) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione
• PubChem CID: 41139986
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione
• SMILES: CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(C)cc2)C(=O)C1=O
• InChI: InChI=1S/C25H28N4O4/c1-4-27-13-14-28(25(32)24(27)31)16-23(30)29-22(19-7-5-17(2)6-8-19)15-21(26-29)18-9-11-20(33-3)12-10-18/h5-12,22H,4,13-16H2,1-3H3/t22-/m0/s1
• InChIKey: LWJGTMFKONSPIR-QFIPXVFZSA-N
• XLogP: 2.37
• TPSA: 82.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione?

The IUPAC name of 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione (CID 41139986) is 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione.

What is the SMILES notation for 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione?

The canonical SMILES for 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(C)cc2)C(=O)C1=O.

What is the InChIKey of 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione?

The InChIKey is LWJGTMFKONSPIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-27-13-14-28(25(32)24(27)31)16-23(30)29-22(19-7-5-17(2)6-8-19)15-21(26-29)18-9-11-20(33-3)12-10-18/h5-12,22H,4,13-16H2,1-3H3/t22-/m0/s1.

What are the key properties of 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione?

1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 41139986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).