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

C30H39ClF3N3O3Si — CID 154636202

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

tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (PubChem CID 154636202) has the molecular formula C30H39ClF3N3O3Si and a molecular weight of 610.19 g/mol. Its IUPAC name is tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• PubChem CID: 154636202
• Molecular Formula: C30H39ClF3N3O3Si
• Molecular Weight: 610.19 g/mol
• Exact Mass: 609.24
• IUPAC Name: tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• SMILES: COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O[Si](C)(C)C(C)(C)C)C4)c3C(F)(F)F)c2COC2CC2)c1Cl
• InChI: InChI=1S/C30H39ClF3N3O3Si/c1-28(2,3)41(6,7)40-29(4)13-18(14-29)37-27(30(32,33)34)22(16-36-37)26-23(17-39-19-11-12-19)21(15-35-26)20-9-8-10-24(38-5)25(20)31/h8-10,15-16,18-19,35H,11-14,17H2,1-7H3
• InChIKey: YLSZNLQVXQIKRW-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 61.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.19
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (CID 154636202) is tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

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

The canonical SMILES for tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O[Si](C)(C)C(C)(C)C)C4)c3C(F)(F)F)c2COC2CC2)c1Cl.

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

The InChIKey is YLSZNLQVXQIKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClF3N3O3Si/c1-28(2,3)41(6,7)40-29(4)13-18(14-29)37-27(30(32,33)34)22(16-36-37)26-23(17-39-19-11-12-19)21(15-35-26)20-9-8-10-24(38-5)25(20)31/h8-10,15-16,18-19,35H,11-14,17H2,1-7H3.

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

tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane has a molecular weight of 610.19 g/mol, XLogP of 9.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is sourced from PubChem (CID 154636202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).