(1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H24ClN3O — CID 98443190

About (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98443190) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 98443190
• Molecular Formula: C25H24ClN3O
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.16
• IUPAC Name: (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2
• InChI: InChI=1S/C25H24ClN3O/c1-28(25(30)23-14-17-7-8-19(23)13-17)15-20-16-29(22-5-3-2-4-6-22)27-24(20)18-9-11-21(26)12-10-18/h2-12,16-17,19,23H,13-15H2,1H3/t17-,19-,23-/m0/s1
• InChIKey: WSMHTPWMHYXJSS-LTMIRXACSA-N
• XLogP: 5.36
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98443190) is (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2.

What is the InChIKey of (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is WSMHTPWMHYXJSS-LTMIRXACSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-28(25(30)23-14-17-7-8-19(23)13-17)15-20-16-29(22-5-3-2-4-6-22)27-24(20)18-9-11-21(26)12-10-18/h2-12,16-17,19,23H,13-15H2,1H3/t17-,19-,23-/m0/s1.

What are the key properties of (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98443190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).