N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide

C24H20F3N7O2S — CID 171823316

About N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide

N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823316) has the molecular formula C24H20F3N7O2S and a molecular weight of 527.53 g/mol. Its IUPAC name is N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171823316
• Molecular Formula: C24H20F3N7O2S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.14
• IUPAC Name: N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CC(=O)N(C)N(Cc1ccc2nc(C(F)(F)F)sc2c1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C24H20F3N7O2S/c1-12(35)33(3)34(11-13-4-6-18-19(8-13)37-23(31-18)24(25,26)27)22(36)14-5-7-17-15(9-14)20-16(21(28)30-17)10-29-32(20)2/h4-10H,11H2,1-3H3,(H2,28,30)
• InChIKey: QUISIHOZOZPEIF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823316) is N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide is CC(=O)N(C)N(Cc1ccc2nc(C(F)(F)F)sc2c1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

What is the InChIKey of N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is QUISIHOZOZPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2S/c1-12(35)33(3)34(11-13-4-6-18-19(8-13)37-23(31-18)24(25,26)27)22(36)14-5-7-17-15(9-14)20-16(21(28)30-17)10-29-32(20)2/h4-10H,11H2,1-3H3,(H2,28,30).

What are the key properties of N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 527.53 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).