N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

C25H22F2N8O2 — CID 171823211

About N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823211) has the molecular formula C25H22F2N8O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171823211
• Molecular Formula: C25H22F2N8O2
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.18
• IUPAC Name: N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CC(=O)N(C)N(Cc1ccn(-c2ccc(F)cc2)n1)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12
• InChI: InChI=1S/C25H22F2N8O2/c1-14(36)33(3)35(13-16-8-9-34(31-16)17-6-4-15(26)5-7-17)25(37)18-10-19-22(11-21(18)27)30-24(28)20-12-29-32(2)23(19)20/h4-12H,13H2,1-3H3,(H2,28,30)
• InChIKey: BYZHHJPNECIQPT-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.20
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-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823211) is N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is CC(=O)N(C)N(Cc1ccn(-c2ccc(F)cc2)n1)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12.

What is the InChIKey of N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is BYZHHJPNECIQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O2/c1-14(36)33(3)35(13-16-8-9-34(31-16)17-6-4-15(26)5-7-17)25(37)18-10-19-22(11-21(18)27)30-24(28)20-12-29-32(2)23(19)20/h4-12H,13H2,1-3H3,(H2,28,30).

What are the key properties of N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 504.50 g/mol, XLogP of 3.20, 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-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).