1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one

C26H28N6O3S — CID 23765871

About 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 23765871) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• PubChem CID: 23765871
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• SMILES: CC(CC(C)C)=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C26H28N6O3S/c1-17(2)14-18(3)28-30-23(20-10-9-13-22(15-20)32(34)35)16-36-26(30)27-24-19(4)29(5)31(25(24)33)21-11-7-6-8-12-21/h6-13,15-17H,14H2,1-5H3/b27-26-,28-18?
• InChIKey: FLAKSPKXERKCHS-MZUIZAGRSA-N
• XLogP: 5.43
• TPSA: 99.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

The IUPAC name of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 23765871) is 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

What is the SMILES notation for 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

The canonical SMILES for 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is CC(CC(C)C)=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

The InChIKey is FLAKSPKXERKCHS-MZUIZAGRSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17(2)14-18(3)28-30-23(20-10-9-13-22(15-20)32(34)35)16-36-26(30)27-24-19(4)29(5)31(25(24)33)21-11-7-6-8-12-21/h6-13,15-17H,14H2,1-5H3/b27-26-,28-18?.

What are the key properties of 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 504.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23765871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).