(2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C18H16BrClF3N3O — CID 154636172

About (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 154636172) has the molecular formula C18H16BrClF3N3O and a molecular weight of 462.70 g/mol. Its IUPAC name is (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• PubChem CID: 154636172
• Molecular Formula: C18H16BrClF3N3O
• Molecular Weight: 462.70 g/mol
• Exact Mass: 461.01
• IUPAC Name: (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• SMILES: C[C@H](O)Cn1ncc(-c2[nH]cc(-c3ccccc3Cl)c2CBr)c1C(F)(F)F
• InChI: InChI=1S/C18H16BrClF3N3O/c1-10(27)9-26-17(18(21,22)23)14(8-25-26)16-12(6-19)13(7-24-16)11-4-2-3-5-15(11)20/h2-5,7-8,10,24,27H,6,9H2,1H3/t10-/m0/s1
• InChIKey: HHAQXGFSLXTGRQ-JTQLQIEISA-N
• XLogP: 5.49
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.70
LogP ≤ 5	5.49
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 (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 154636172) is (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is C[C@H](O)Cn1ncc(-c2[nH]cc(-c3ccccc3Cl)c2CBr)c1C(F)(F)F.

What is the InChIKey of (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The InChIKey is HHAQXGFSLXTGRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16BrClF3N3O/c1-10(27)9-26-17(18(21,22)23)14(8-25-26)16-12(6-19)13(7-24-16)11-4-2-3-5-15(11)20/h2-5,7-8,10,24,27H,6,9H2,1H3/t10-/m0/s1.

What are the key properties of (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

(2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 462.70 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154636172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).