2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine

C23H24ClF4N3 — CID 123402187

About 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine

2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (PubChem CID 123402187) has the molecular formula C23H24ClF4N3 and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.

Molecular Properties

• Compound Name: 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
• PubChem CID: 123402187
• Molecular Formula: C23H24ClF4N3
• Molecular Weight: 453.91 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
• SMILES: Cc1cc(C(F)=CC2=CC=C(C(C)(C)C(F)(F)F)C(C)C2)nn1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C23H24ClF4N3/c1-14-9-16(5-7-18(14)22(3,4)23(26,27)28)11-19(25)20-10-15(2)31(30-20)13-17-6-8-21(24)29-12-17/h5-8,10-12,14H,9,13H2,1-4H3
• InChIKey: KBJUGSYUWNVFQN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.91
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?

The IUPAC name of 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (CID 123402187) is 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.

What is the SMILES notation for 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?

The canonical SMILES for 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is Cc1cc(C(F)=CC2=CC=C(C(C)(C)C(F)(F)F)C(C)C2)nn1Cc1ccc(Cl)nc1.

What is the InChIKey of 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?

The InChIKey is KBJUGSYUWNVFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N3/c1-14-9-16(5-7-18(14)22(3,4)23(26,27)28)11-19(25)20-10-15(2)31(30-20)13-17-6-8-21(24)29-12-17/h5-8,10-12,14H,9,13H2,1-4H3.

What are the key properties of 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?

2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine has a molecular weight of 453.91 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 123402187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).