4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C20H19BrClF4N3O — CID 154636255

About 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636255) has the molecular formula C20H19BrClF4N3O and a molecular weight of 508.74 g/mol. Its IUPAC name is 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 154636255
• Molecular Formula: C20H19BrClF4N3O
• Molecular Weight: 508.74 g/mol
• Exact Mass: 507.03
• IUPAC Name: 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F
• InChI: InChI=1S/C20H19BrClF4N3O/c1-19(2,30)6-7-29-18(20(24,25)26)13(10-28-29)17-11(8-21)12(9-27-17)16-14(22)4-3-5-15(16)23/h3-5,9-10,27,30H,6-8H2,1-2H3
• InChIKey: AHHCOBSPUQQURY-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636255) is 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F.

What is the InChIKey of 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is AHHCOBSPUQQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClF4N3O/c1-19(2,30)6-7-29-18(20(24,25)26)13(10-28-29)17-11(8-21)12(9-27-17)16-14(22)4-3-5-15(16)23/h3-5,9-10,27,30H,6-8H2,1-2H3.

What are the key properties of 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 508.74 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).