[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C30H28N4O5 — CID 26918439

About [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 26918439) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 26918439
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCn1cc(C(=O)OCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)c(=O)c2ccc(C)nc21
• InChI: InChI=1S/C30H28N4O5/c1-4-33-17-24(28(36)23-15-10-19(2)31-29(23)33)30(37)39-18-27(35)34-26(21-11-13-22(38-3)14-12-21)16-25(32-34)20-8-6-5-7-9-20/h5-15,17,26H,4,16,18H2,1-3H3/t26-/m0/s1
• InChIKey: KOCGAISROLUQOX-SANMLTNESA-N
• XLogP: 4.27
• TPSA: 103.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 26918439) is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCn1cc(C(=O)OCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)c(=O)c2ccc(C)nc21.

What is the InChIKey of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is KOCGAISROLUQOX-SANMLTNESA-N. The full InChI is InChI=1S/C30H28N4O5/c1-4-33-17-24(28(36)23-15-10-19(2)31-29(23)33)30(37)39-18-27(35)34-26(21-11-13-22(38-3)14-12-21)16-25(32-34)20-8-6-5-7-9-20/h5-15,17,26H,4,16,18H2,1-3H3/t26-/m0/s1.

What are the key properties of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 26918439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).