5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C23H28FN3O3 — CID 74451213

About 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 74451213) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 74451213
• Molecular Formula: C23H28FN3O3
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.21
• IUPAC Name: 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: Cc1nn(-c2ccc(F)cc2)c(C)c1C1C=CC(NC(=O)CC(C)(C)CC(=O)O)C1
• InChI: InChI=1S/C23H28FN3O3/c1-14-22(15(2)27(26-14)19-9-6-17(24)7-10-19)16-5-8-18(11-16)25-20(28)12-23(3,4)13-21(29)30/h5-10,16,18H,11-13H2,1-4H3,(H,25,28)(H,29,30)
• InChIKey: WRGXJWDAPSNGJK-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 74451213) is 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1C1C=CC(NC(=O)CC(C)(C)CC(=O)O)C1.

What is the InChIKey of 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is WRGXJWDAPSNGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-14-22(15(2)27(26-14)19-9-6-17(24)7-10-19)16-5-8-18(11-16)25-20(28)12-23(3,4)13-21(29)30/h5-10,16,18H,11-13H2,1-4H3,(H,25,28)(H,29,30).

What are the key properties of 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?

5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 413.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 74451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).