N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C₂₄H₂₃FN₄O₂ — CID 56572748

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 56572748) has the molecular formula C₂₄H₂₃FN₄O₂ and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• PubChem CID: 56572748
• Molecular Formula: C₂₄H₂₃FN₄O₂
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.18
• IUPAC Name: N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• SMILES: CCOc1ccc(N(CCC#N)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1
• InChI: InChI=1S/C24H23FN4O2/c1-2-31-20-13-11-18(12-14-20)28(16-4-15-26)24(30)23-21-5-3-6-22(21)29(27-23)19-9-7-17(25)8-10-19/h7-14H,2-6,16H2,1H3
• InChIKey: RSEOKLTXSIMNRE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 71.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 56572748) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1.

What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The InChIKey is RSEOKLTXSIMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-2-31-20-13-11-18(12-14-20)28(16-4-15-26)24(30)23-21-5-3-6-22(21)29(27-23)19-9-7-17(25)8-10-19/h7-14H,2-6,16H2,1H3.

What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 56572748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56572748 — identifiers, structure, computed properties (public domain)

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