[4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate

C35H30N4O4S — CID 4191186

About [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate

[4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate (PubChem CID 4191186) has the molecular formula C35H30N4O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate
• PubChem CID: 4191186
• Molecular Formula: C35H30N4O4S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.20
• IUPAC Name: [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate
• SMILES: CCc1sc(N2N=C(c3cc(C)ccc3C)CC2c2cccc([N+](=O)[O-])c2)nc1-c1ccc(OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C35H30N4O4S/c1-4-32-33(24-15-17-28(18-16-24)43-34(40)25-9-6-5-7-10-25)36-35(44-32)38-31(26-11-8-12-27(20-26)39(41)42)21-30(37-38)29-19-22(2)13-14-23(29)3/h5-20,31H,4,21H2,1-3H3
• InChIKey: LNWSALLUCHQYHL-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 97.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate?

The IUPAC name of [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate (CID 4191186) is [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate.

What is the SMILES notation for [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate?

The canonical SMILES for [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate is CCc1sc(N2N=C(c3cc(C)ccc3C)CC2c2cccc([N+](=O)[O-])c2)nc1-c1ccc(OC(=O)c2ccccc2)cc1.

What is the InChIKey of [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate?

The InChIKey is LNWSALLUCHQYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4S/c1-4-32-33(24-15-17-28(18-16-24)43-34(40)25-9-6-5-7-10-25)36-35(44-32)38-31(26-11-8-12-27(20-26)39(41)42)21-30(37-38)29-19-22(2)13-14-23(29)3/h5-20,31H,4,21H2,1-3H3.

What are the key properties of [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate?

[4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate has a molecular weight of 602.72 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-5-ethyl-1,3-thiazol-4-yl]phenyl] benzoate is sourced from PubChem (CID 4191186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).