Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate

C₁₇H₁₆Cl₂N₂O₂ — CID 153388169

About Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate

Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate (PubChem CID 153388169) has the molecular formula C₁₇H₁₆Cl₂N₂O₂ and a molecular weight of 351.23 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate.

Molecular Properties

• Compound Name: Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate
• PubChem CID: 153388169
• Molecular Formula: C₁₇H₁₆Cl₂N₂O₂
• Molecular Weight: 351.23 g/mol
• Exact Mass: 350.06
• IUPAC Name: ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21
• InChI: InChI=1S/C17H16Cl2N2O2/c1-2-23-16(22)7-11-3-4-12-9-20-21(17(11)12)10-13-5-6-14(18)8-15(13)19/h5-9H,2-4,10H2,1H3/b11-7+
• InChIKey: JNTXYORWHCTHOX-YRNVUSSQSA-N
• XLogP: 4.13
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.23
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?

The IUPAC name of Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate (CID 153388169) is ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate.

What is the SMILES notation for Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?

The canonical SMILES for Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate is CCOC(=O)/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21.

What is the InChIKey of Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?

The InChIKey is JNTXYORWHCTHOX-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-2-23-16(22)7-11-3-4-12-9-20-21(17(11)12)10-13-5-6-14(18)8-15(13)19/h5-9H,2-4,10H2,1H3/b11-7+.

What are the key properties of Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate?

Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate has a molecular weight of 351.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate is sourced from PubChem (CID 153388169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153388169 — identifiers, structure, computed properties (public domain)

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