N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

C23H19F3N6O4 — CID 171823409

About N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823409) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171823409
• Molecular Formula: C23H19F3N6O4
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.14
• IUPAC Name: N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CC(=O)N(C)N(Cc1cccc2c1OC(F)(F)O2)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12
• InChI: InChI=1S/C23H19F3N6O4/c1-11(33)31(3)32(10-12-5-4-6-18-20(12)36-23(25,26)35-18)22(34)13-7-14-17(8-16(13)24)29-21(27)15-9-28-30(2)19(14)15/h4-9H,10H2,1-3H3,(H2,27,29)
• InChIKey: JYJLKJTXPVTPEA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
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-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823409) is N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is CC(=O)N(C)N(Cc1cccc2c1OC(F)(F)O2)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12.

What is the InChIKey of N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is JYJLKJTXPVTPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c1-11(33)31(3)32(10-12-5-4-6-18-20(12)36-23(25,26)35-18)22(34)13-7-14-17(8-16(13)24)29-21(27)15-9-28-30(2)19(14)15/h4-9H,10H2,1-3H3,(H2,27,29).

What are the key properties of N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

N'-acetyl-4-amino-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 500.44 g/mol, XLogP of 3.20, 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-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-7-fluoro-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).