4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde

C₁₁H₇ClF₂N₂O — CID 87538868

About 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde

4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde (PubChem CID 87538868) has the molecular formula C₁₁H₇ClF₂N₂O and a molecular weight of 256.64 g/mol. Its IUPAC name is 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
• PubChem CID: 87538868
• Molecular Formula: C₁₁H₇ClF₂N₂O
• Molecular Weight: 256.64 g/mol
• Exact Mass: 256.02
• IUPAC Name: 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
• SMILES: Cn1nc(C=O)c(Cl)c1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C11H7ClF2N2O/c1-16-11(10(12)9(5-17)15-16)6-2-7(13)4-8(14)3-6/h2-5H,1H3
• InChIKey: PYRLTPDBFJWMOI-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?

The IUPAC name of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde (CID 87538868) is 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde.

What is the SMILES notation for 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?

The canonical SMILES for 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde is Cn1nc(C=O)c(Cl)c1-c1cc(F)cc(F)c1.

What is the InChIKey of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?

The InChIKey is PYRLTPDBFJWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2N2O/c1-16-11(10(12)9(5-17)15-16)6-2-7(13)4-8(14)3-6/h2-5H,1H3.

What are the key properties of 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde?

4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde has a molecular weight of 256.64 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(3,5-difluorophenyl)-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 87538868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87538868 — identifiers, structure, computed properties (public domain)

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