1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

C₁₆H₁₅ClN₂O₂ — CID 50888600

About 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (PubChem CID 50888600) has the molecular formula C₁₆H₁₅ClN₂O₂ and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
• PubChem CID: 50888600
• Molecular Formula: C₁₆H₁₅ClN₂O₂
• Molecular Weight: 302.76 g/mol
• Exact Mass: 302.08
• IUPAC Name: 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
• SMILES: CCc1c(C)c2c(C)nn(-c3cccc(Cl)c3)c2oc1=O
• InChI: InChI=1S/C16H15ClN2O2/c1-4-13-9(2)14-10(3)18-19(15(14)21-16(13)20)12-7-5-6-11(17)8-12/h5-8H,4H2,1-3H3
• InChIKey: XILGSTDCIWNDNL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 48.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.76
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?

The IUPAC name of 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (CID 50888600) is 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.

What is the SMILES notation for 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?

The canonical SMILES for 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is CCc1c(C)c2c(C)nn(-c3cccc(Cl)c3)c2oc1=O.

What is the InChIKey of 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?

The InChIKey is XILGSTDCIWNDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-4-13-9(2)14-10(3)18-19(15(14)21-16(13)20)12-7-5-6-11(17)8-12/h5-8H,4H2,1-3H3.

What are the key properties of 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?

1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one has a molecular weight of 302.76 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 50888600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50888600 — identifiers, structure, computed properties (public domain)

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