[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C23H22ClFN2O2 — CID 7898288

About [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 7898288) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• PubChem CID: 7898288
• Molecular Formula: C23H22ClFN2O2
• Molecular Weight: 412.89 g/mol
• Exact Mass: 412.14
• IUPAC Name: [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)c3ccc(F)cc3)c2Cl)cc1
• InChI: InChI=1S/C23H22ClFN2O2/c1-15-4-6-18(7-5-15)14-27-23(24)21(16(2)26-27)12-13-22(28)29-17(3)19-8-10-20(25)11-9-19/h4-13,17H,14H2,1-3H3/b13-12+/t17-/m1/s1
• InChIKey: QKFFAUDDUZIBRJ-GZKZCVOOSA-N
• XLogP: 5.66
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 7898288) is [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)c3ccc(F)cc3)c2Cl)cc1.

What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The InChIKey is QKFFAUDDUZIBRJ-GZKZCVOOSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-15-4-6-18(7-5-15)14-27-23(24)21(16(2)26-27)12-13-22(28)29-17(3)19-8-10-20(25)11-9-19/h4-13,17H,14H2,1-3H3/b13-12+/t17-/m1/s1.

What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 412.89 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7898288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).