N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C14H15FN8O2 — CID 171130968

About N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 171130968) has the molecular formula C14H15FN8O2 and a molecular weight of 346.33 g/mol. Its IUPAC name is N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
• PubChem CID: 171130968
• Molecular Formula: C14H15FN8O2
• Molecular Weight: 346.33 g/mol
• Exact Mass: 346.13
• IUPAC Name: N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
• SMILES: Cc1nn(C)c(F)c1C=NNC(=O)Cn1cnc2c(cnn2C)c1=O
• InChI: InChI=1S/C14H15FN8O2/c1-8-9(12(15)21(2)20-8)4-17-19-11(24)6-23-7-16-13-10(14(23)25)5-18-22(13)3/h4-5,7H,6H2,1-3H3,(H,19,24)
• InChIKey: WUKBLPOINFDOPO-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.33
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

The IUPAC name of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 171130968) is N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

What is the SMILES notation for N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

The canonical SMILES for N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is Cc1nn(C)c(F)c1C=NNC(=O)Cn1cnc2c(cnn2C)c1=O.

What is the InChIKey of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

The InChIKey is WUKBLPOINFDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN8O2/c1-8-9(12(15)21(2)20-8)4-17-19-11(24)6-23-7-16-13-10(14(23)25)5-18-22(13)3/h4-5,7H,6H2,1-3H3,(H,19,24).

What are the key properties of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?

N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 346.33 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 171130968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).