[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C29H27N3O6 — CID 26918087

About [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 26918087) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 26918087
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)cc2C1=O
• InChI: InChI=1S/C29H27N3O6/c1-3-4-13-31-27(34)21-12-11-20(15-22(21)28(31)35)29(36)38-17-26(33)32-24(25-6-5-14-37-25)16-23(30-32)19-9-7-18(2)8-10-19/h5-12,14-15,24H,3-4,13,16-17H2,1-2H3/t24-/m0/s1
• InChIKey: VPUUWDPRGBFHLZ-DEOSSOPVSA-N
• XLogP: 4.52
• TPSA: 109.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 26918087) is [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)cc2C1=O.

What is the InChIKey of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is VPUUWDPRGBFHLZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-3-4-13-31-27(34)21-12-11-20(15-22(21)28(31)35)29(36)38-17-26(33)32-24(25-6-5-14-37-25)16-23(30-32)19-9-7-18(2)8-10-19/h5-12,14-15,24H,3-4,13,16-17H2,1-2H3/t24-/m0/s1.

What are the key properties of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?

[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 26918087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).