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

C18H15BrClF4N3O — CID 154636250

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

(2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 154636250) has the molecular formula C18H15BrClF4N3O and a molecular weight of 480.69 g/mol. Its IUPAC name is (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• PubChem CID: 154636250
• Molecular Formula: C18H15BrClF4N3O
• Molecular Weight: 480.69 g/mol
• Exact Mass: 479.00
• IUPAC Name: (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
• SMILES: C[C@@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F
• InChI: InChI=1S/C18H15BrClF4N3O/c1-9(28)8-27-17(18(22,23)24)12(7-26-27)16-10(5-19)11(6-25-16)15-13(20)3-2-4-14(15)21/h2-4,6-7,9,25,28H,5,8H2,1H3/t9-/m1/s1
• InChIKey: SZHHFXOSBIYZCZ-SECBINFHSA-N
• XLogP: 5.63
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	5.63
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 (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 154636250) is (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is C[C@@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)c1C(F)(F)F.

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

The InChIKey is SZHHFXOSBIYZCZ-SECBINFHSA-N. The full InChI is InChI=1S/C18H15BrClF4N3O/c1-9(28)8-27-17(18(22,23)24)12(7-26-27)16-10(5-19)11(6-25-16)15-13(20)3-2-4-14(15)21/h2-4,6-7,9,25,28H,5,8H2,1H3/t9-/m1/s1.

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

(2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 480.69 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154636250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).