[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C24H18Cl3N3O4 — CID 98215308

About [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 98215308) has the molecular formula C24H18Cl3N3O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
• PubChem CID: 98215308
• Molecular Formula: C24H18Cl3N3O4
• Molecular Weight: 518.78 g/mol
• Exact Mass: 517.04
• IUPAC Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
• InChI: InChI=1S/C24H18Cl3N3O4/c1-33-16-9-7-15(8-10-16)19-11-18(14-5-3-2-4-6-14)29-30(19)20(31)13-34-24(32)23-22(27)21(26)17(25)12-28-23/h2-10,12,19H,11,13H2,1H3/t19-/m0/s1
• InChIKey: GXMUFGIABGLAKJ-IBGZPJMESA-N
• XLogP: 5.59
• TPSA: 81.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 98215308) is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

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

The canonical SMILES for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1.

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

The InChIKey is GXMUFGIABGLAKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18Cl3N3O4/c1-33-16-9-7-15(8-10-16)19-11-18(14-5-3-2-4-6-14)29-30(19)20(31)13-34-24(32)23-22(27)21(26)17(25)12-28-23/h2-10,12,19H,11,13H2,1H3/t19-/m0/s1.

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

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 518.78 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 98215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).