[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

C₁₀H₁₀F₃IN₄O₂ — CID 5106945

About [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 5106945) has the molecular formula C₁₀H₁₀F₃IN₄O₂ and a molecular weight of 402.11 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
• PubChem CID: 5106945
• Molecular Formula: C₁₀H₁₀F₃IN₄O₂
• Molecular Weight: 402.11 g/mol
• Exact Mass: 401.98
• IUPAC Name: [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
• SMILES: CC1=NN(C(=O)c2nn(C)cc2I)C(O)(C(F)(F)F)C1
• InChI: InChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(15-5)8(19)7-6(14)4-17(2)16-7/h4,20H,3H2,1-2H3
• InChIKey: WTHOSPYNAYYAIJ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.11
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?

The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 5106945) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.

What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?

The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is CC1=NN(C(=O)c2nn(C)cc2I)C(O)(C(F)(F)F)C1.

What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?

The InChIKey is WTHOSPYNAYYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(15-5)8(19)7-6(14)4-17(2)16-7/h4,20H,3H2,1-2H3.

What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 402.11 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 5106945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5106945 — identifiers, structure, computed properties (public domain)

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