[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C25H23ClF3N3O2 — CID 162805177

About [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 162805177) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 162805177
• Molecular Formula: C25H23ClF3N3O2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.14
• IUPAC Name: [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)C3)c2C)cc1Cl
• InChI: InChI=1S/C25H23ClF3N3O2/c1-14-7-9-20(13-22(14)26)32-16(3)23(15(2)31-32)17-8-10-21(11-17)34-24(33)30-19-6-4-5-18(12-19)25(27,28)29/h4-10,12-13,17,21H,11H2,1-3H3,(H,30,33)/t17-,21-/m1/s1
• InChIKey: QMPMSLWLLFAVRT-DYESRHJHSA-N
• XLogP: 7.13
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
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 [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 162805177) is [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](OC(=O)Nc4cccc(C(F)(F)F)c4)C3)c2C)cc1Cl.

What is the InChIKey of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is QMPMSLWLLFAVRT-DYESRHJHSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c1-14-7-9-20(13-22(14)26)32-16(3)23(15(2)31-32)17-8-10-21(11-17)34-24(33)30-19-6-4-5-18(12-19)25(27,28)29/h4-10,12-13,17,21H,11H2,1-3H3,(H,30,33)/t17-,21-/m1/s1.

What are the key properties of [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?

[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 489.93 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 162805177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).