3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid

C30H28Cl2F3N3O3 — CID 24779938

About 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid

3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 24779938) has the molecular formula C30H28Cl2F3N3O3 and a molecular weight of 606.47 g/mol. Its IUPAC name is 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 24779938
• Molecular Formula: C30H28Cl2F3N3O3
• Molecular Weight: 606.47 g/mol
• Exact Mass: 605.15
• IUPAC Name: 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
• SMILES: Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1cc(C(=O)O)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H28Cl2F3N3O3/c1-17(2)23-14-36-38(28-24(31)6-5-7-25(28)32)27(23)16-41-22-8-9-26(18(3)10-22)37(4)15-19-11-20(29(39)40)13-21(12-19)30(33,34)35/h5-14,17H,15-16H2,1-4H3,(H,39,40)
• InChIKey: LFMFHOSIFXYMRP-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.47
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid (CID 24779938) is 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1cc(C(=O)O)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid?

The InChIKey is LFMFHOSIFXYMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N3O3/c1-17(2)23-14-36-38(28-24(31)6-5-7-25(28)32)27(23)16-41-22-8-9-26(18(3)10-22)37(4)15-19-11-20(29(39)40)13-21(12-19)30(33,34)35/h5-14,17H,15-16H2,1-4H3,(H,39,40).

What are the key properties of 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid?

3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 606.47 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 24779938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).