Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate

C₁₄H₁₄N₄O — CID 85450951

About Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate

Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate (PubChem CID 85450951) has the molecular formula C₁₄H₁₄N₄O and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate.

Molecular Properties

• Compound Name: Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
• PubChem CID: 85450951
• Molecular Formula: C₁₄H₁₄N₄O
• Molecular Weight: 254.29 g/mol
• Exact Mass: 254.12
• IUPAC Name: ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
• SMILES: CCOC=Nc1c(C#N)c(C)nn1-c1ccccc1
• InChI: InChI=1S/C14H14N4O/c1-3-19-10-16-14-13(9-15)11(2)17-18(14)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3
• InChIKey: FCHVVUMHVOQECF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 63.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.29
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?

The IUPAC name of Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate (CID 85450951) is ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate.

What is the SMILES notation for Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?

The canonical SMILES for Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate is CCOC=Nc1c(C#N)c(C)nn1-c1ccccc1.

What is the InChIKey of Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?

The InChIKey is FCHVVUMHVOQECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-3-19-10-16-14-13(9-15)11(2)17-18(14)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3.

What are the key properties of Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?

Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate has a molecular weight of 254.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate is sourced from PubChem (CID 85450951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 85450951 — identifiers, structure, computed properties (public domain)

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