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

C20H17BrClF4N3O — CID 154636214

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

3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636214) has the molecular formula C20H17BrClF4N3O and a molecular weight of 506.73 g/mol. Its IUPAC name is 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636214
• Molecular Formula: C20H17BrClF4N3O
• Molecular Weight: 506.73 g/mol
• Exact Mass: 505.02
• IUPAC Name: 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: CC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3CBr)c2C(F)(F)F)C1
• InChI: InChI=1S/C20H17BrClF4N3O/c1-19(30)5-10(6-19)29-18(20(24,25)26)13(9-28-29)17-11(7-21)12(8-27-17)16-14(22)3-2-4-15(16)23/h2-4,8-10,27,30H,5-7H2,1H3
• InChIKey: LGFBAPQAFXONSE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	6.34
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 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636214) is 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

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

The canonical SMILES for 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3CBr)c2C(F)(F)F)C1.

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

The InChIKey is LGFBAPQAFXONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClF4N3O/c1-19(30)5-10(6-19)29-18(20(24,25)26)13(9-28-29)17-11(7-21)12(8-27-17)16-14(22)3-2-4-15(16)23/h2-4,8-10,27,30H,5-7H2,1H3.

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

3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 506.73 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).