N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C₁₂H₁₀ClFN₄O — CID 5344234

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 5344234) has the molecular formula C₁₂H₁₀ClFN₄O and a molecular weight of 280.69 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
• PubChem CID: 5344234
• Molecular Formula: C₁₂H₁₀ClFN₄O
• Molecular Weight: 280.69 g/mol
• Exact Mass: 280.05
• IUPAC Name: N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N/N=C/c2c(F)cccc2Cl)n[nH]1
• InChI: InChI=1S/C12H10ClFN4O/c1-7-5-11(17-16-7)12(19)18-15-6-8-9(13)3-2-4-10(8)14/h2-6H,1H3,(H,16,17)(H,18,19)/b15-6+
• InChIKey: SPAIJSDJZBKPPM-GIDUJCDVSA-N
• XLogP: 2.27
• TPSA: 70.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 5344234) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2c(F)cccc2Cl)n[nH]1.

What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?

The InChIKey is SPAIJSDJZBKPPM-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H10ClFN4O/c1-7-5-11(17-16-7)12(19)18-15-6-8-9(13)3-2-4-10(8)14/h2-6H,1H3,(H,16,17)(H,18,19)/b15-6+.

What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 280.69 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5344234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5344234 — identifiers, structure, computed properties (public domain)

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