5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde

C₁₀H₇ClN₂O — CID 609912

About 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde

5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 609912) has the molecular formula C₁₀H₇ClN₂O and a molecular weight of 206.63 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• PubChem CID: 609912
• Molecular Formula: C₁₀H₇ClN₂O
• Molecular Weight: 206.63 g/mol
• Exact Mass: 206.02
• IUPAC Name: 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• SMILES: O=Cc1cn[nH]c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: XSFZGZIGMMWQKR-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	206.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde?

The IUPAC name of 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde (CID 609912) is 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde.

What is the SMILES notation for 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde?

The canonical SMILES for 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde?

The InChIKey is XSFZGZIGMMWQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13).

What are the key properties of 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde?

5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 206.63 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 609912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 609912 — identifiers, structure, computed properties (public domain)

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