[3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane

C27H34BrClF3N3O2Si — CID 154636068

About [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane

[3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane (PubChem CID 154636068) has the molecular formula C27H34BrClF3N3O2Si and a molecular weight of 633.03 g/mol. Its IUPAC name is [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 154636068
• Molecular Formula: C27H34BrClF3N3O2Si
• Molecular Weight: 633.03 g/mol
• Exact Mass: 631.12
• IUPAC Name: [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane
• SMILES: COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O[Si](C)(C)C(C)(C)C)C4)c3C(F)(F)F)c2CBr)c1Cl
• InChI: InChI=1S/C27H34BrClF3N3O2Si/c1-25(2,3)38(6,7)37-26(4)11-16(12-26)35-24(27(30,31)32)20(15-34-35)23-18(13-28)19(14-33-23)17-9-8-10-21(36-5)22(17)29/h8-10,14-16,33H,11-13H2,1-7H3
• InChIKey: ZUHIMXCRWQFBSX-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 52.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.03
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane (CID 154636068) is [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane is COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O[Si](C)(C)C(C)(C)C)C4)c3C(F)(F)F)c2CBr)c1Cl.

What is the InChIKey of [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane?

The InChIKey is ZUHIMXCRWQFBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrClF3N3O2Si/c1-25(2,3)38(6,7)37-26(4)11-16(12-26)35-24(27(30,31)32)20(15-34-35)23-18(13-28)19(14-33-23)17-9-8-10-21(36-5)22(17)29/h8-10,14-16,33H,11-13H2,1-7H3.

What are the key properties of [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane?

[3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 633.03 g/mol, XLogP of 9.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 154636068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).