[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C25H23ClN4O5 — CID 33409391

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 33409391) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
• PubChem CID: 33409391
• Molecular Formula: C25H23ClN4O5
• Molecular Weight: 494.94 g/mol
• Exact Mass: 494.14
• IUPAC Name: [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
• SMILES: COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)c1C
• InChI: InChI=1S/C25H23ClN4O5/c1-15-21(10-11-24(32)34-3)16(2)30(29-15)20-8-5-17(6-9-20)25(33)35-14-23(31)28-19-7-4-18(13-27)22(26)12-19/h4-9,12H,10-11,14H2,1-3H3,(H,28,31)
• InChIKey: ZWLGHCZMZJCNLT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 123.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.94
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 33409391) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)c1C.

What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

The InChIKey is ZWLGHCZMZJCNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-15-21(10-11-24(32)34-3)16(2)30(29-15)20-8-5-17(6-9-20)25(33)35-14-23(31)28-19-7-4-18(13-27)22(26)12-19/h4-9,12H,10-11,14H2,1-3H3,(H,28,31).

What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 494.94 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 33409391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).