[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate

C24H24FN3O3 — CID 40777690

About [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate

[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate (PubChem CID 40777690) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
• PubChem CID: 40777690
• Molecular Formula: C24H24FN3O3
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.18
• IUPAC Name: [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
• SMILES: COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4cccc(F)c4)C3)c2C)cc1
• InChI: InChI=1S/C24H24FN3O3/c1-15-23(16(2)28(27-15)20-8-11-21(30-3)12-9-20)17-7-10-22(13-17)31-24(29)26-19-6-4-5-18(25)14-19/h4-12,14,17,22H,13H2,1-3H3,(H,26,29)/t17-,22+/m0/s1
• InChIKey: AWCHNZKGPIGVOG-HTAPYJJXSA-N
• XLogP: 5.30
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?

The IUPAC name of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate (CID 40777690) is [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate.

What is the SMILES notation for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?

The canonical SMILES for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate is COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4cccc(F)c4)C3)c2C)cc1.

What is the InChIKey of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?

The InChIKey is AWCHNZKGPIGVOG-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-15-23(16(2)28(27-15)20-8-11-21(30-3)12-9-20)17-7-10-22(13-17)31-24(29)26-19-6-4-5-18(25)14-19/h4-12,14,17,22H,13H2,1-3H3,(H,26,29)/t17-,22+/m0/s1.

What are the key properties of [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate?

[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 421.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 40777690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).