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

C20H20BrClFN3O — CID 154636067

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

3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636067) has the molecular formula C20H20BrClFN3O and a molecular weight of 452.76 g/mol. Its IUPAC name is 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636067
• Molecular Formula: C20H20BrClFN3O
• Molecular Weight: 452.76 g/mol
• Exact Mass: 451.05
• IUPAC Name: 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)cnn1C1CC(C)(O)C1
• InChI: InChI=1S/C20H20BrClFN3O/c1-11-14(10-25-26(11)12-6-20(2,27)7-12)19-13(8-21)15(9-24-19)18-16(22)4-3-5-17(18)23/h3-5,9-10,12,24,27H,6-8H2,1-2H3
• InChIKey: LMUZGZZBKVXUJI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.76
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 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636067) is 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-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-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CBr)cnn1C1CC(C)(O)C1.

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

The InChIKey is LMUZGZZBKVXUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClFN3O/c1-11-14(10-25-26(11)12-6-20(2,27)7-12)19-13(8-21)15(9-24-19)18-16(22)4-3-5-17(18)23/h3-5,9-10,12,24,27H,6-8H2,1-2H3.

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

3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 452.76 g/mol, XLogP of 5.63, 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-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).