N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

C23H20ClF3N6O2 — CID 171823387

About N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823387) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171823387
• Molecular Formula: C23H20ClF3N6O2
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.13
• IUPAC Name: N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CC(=O)N(C)N(Cc1ccc(C(F)(F)F)cc1Cl)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C23H20ClF3N6O2/c1-12(34)32(3)33(11-14-4-6-15(9-18(14)24)23(25,26)27)22(35)13-5-7-19-16(8-13)20-17(21(28)30-19)10-29-31(20)2/h4-10H,11H2,1-3H3,(H2,28,30)
• InChIKey: ZQBXAYVWGPHZPB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823387) is N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is CC(=O)N(C)N(Cc1ccc(C(F)(F)F)cc1Cl)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

What is the InChIKey of N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is ZQBXAYVWGPHZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-12(34)32(3)33(11-14-4-6-15(9-18(14)24)23(25,26)27)22(35)13-5-7-19-16(8-13)20-17(21(28)30-19)10-29-31(20)2/h4-10H,11H2,1-3H3,(H2,28,30).

What are the key properties of N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 504.90 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).