N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

C25H22FN7O2S — CID 171822807

About N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171822807) has the molecular formula C25H22FN7O2S and a molecular weight of 503.56 g/mol. Its IUPAC name is N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171822807
• Molecular Formula: C25H22FN7O2S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.15
• IUPAC Name: N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CC(=O)N(C)N(Cc1ccc(-c2cncs2)cc1F)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C25H22FN7O2S/c1-14(34)32(3)33(12-17-5-4-15(9-20(17)26)22-11-28-13-36-22)25(35)16-6-7-21-18(8-16)23-19(24(27)30-21)10-29-31(23)2/h4-11,13H,12H2,1-3H3,(H2,27,30)
• InChIKey: HVRUZNFZZSEFSH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.00
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-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171822807) is N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is CC(=O)N(C)N(Cc1ccc(-c2cncs2)cc1F)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

What is the InChIKey of N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is HVRUZNFZZSEFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2S/c1-14(34)32(3)33(12-17-5-4-15(9-20(17)26)22-11-28-13-36-22)25(35)16-6-7-21-18(8-16)23-19(24(27)30-21)10-29-31(23)2/h4-11,13H,12H2,1-3H3,(H2,27,30).

What are the key properties of N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 503.56 g/mol, XLogP of 4.00, 4 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-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171822807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).