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

C27H31FN6O3 — CID 174380830

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

N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 174380830) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 174380830
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CC(=O)N(C)N(Cc1ccc(CCC(C)(C)O)cc1F)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C27H31FN6O3/c1-16(35)33(5)34(15-19-7-6-17(12-22(19)28)10-11-27(2,3)37)26(36)18-8-9-23-20(13-18)24-21(25(29)31-23)14-30-32(24)4/h6-9,12-14,37H,10-11,15H2,1-5H3,(H2,29,31)
• InChIKey: VMSHOJGHAGMGIC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 174380830) is N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)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-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?

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

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

The InChIKey is VMSHOJGHAGMGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-16(35)33(5)34(15-19-7-6-17(12-22(19)28)10-11-27(2,3)37)26(36)18-8-9-23-20(13-18)24-21(25(29)31-23)14-30-32(24)4/h6-9,12-14,37H,10-11,15H2,1-5H3,(H2,29,31).

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

N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 506.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-4-amino-N-[[2-fluoro-4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 174380830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).