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

C20H22BrClFN3O — CID 154636109

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

4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636109) has the molecular formula C20H22BrClFN3O and a molecular weight of 454.77 g/mol. Its IUPAC name is 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 154636109
• Molecular Formula: C20H22BrClFN3O
• Molecular Weight: 454.77 g/mol
• Exact Mass: 453.06
• IUPAC Name: 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)cnn1CCC(C)(C)O
• InChI: InChI=1S/C20H22BrClFN3O/c1-12-14(11-25-26(12)8-7-20(2,3)27)19-13(9-21)15(10-24-19)18-16(22)5-4-6-17(18)23/h4-6,10-11,24,27H,7-9H2,1-3H3
• InChIKey: VDFKXBILSGFHQS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.77
LogP ≤ 5	5.70
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-methylpyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol (CID 154636109) is 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-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-methylpyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol is Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)cnn1CCC(C)(C)O.

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

The InChIKey is VDFKXBILSGFHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFN3O/c1-12-14(11-25-26(12)8-7-20(2,3)27)19-13(9-21)15(10-24-19)18-16(22)5-4-6-17(18)23/h4-6,10-11,24,27H,7-9H2,1-3H3.

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

4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 454.77 g/mol, XLogP of 5.70, 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-methylpyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).