[2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol

C33H39ClF3N3O3Si — CID 154636128

About [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol

[2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol (PubChem CID 154636128) has the molecular formula C33H39ClF3N3O3Si and a molecular weight of 646.23 g/mol. Its IUPAC name is [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol.

Molecular Properties

• Compound Name: [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol
• PubChem CID: 154636128
• Molecular Formula: C33H39ClF3N3O3Si
• Molecular Weight: 646.23 g/mol
• Exact Mass: 645.24
• IUPAC Name: [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol
• SMILES: CC1(O[Si](C)(C)C(C)(C)C)CC(n2ncc(-c3[nH]cc(-c4cccc(OCc5ccccc5)c4Cl)c3CO)c2C(F)(F)F)C1
• InChI: InChI=1S/C33H39ClF3N3O3Si/c1-31(2,3)44(5,6)43-32(4)15-22(16-32)40-30(33(35,36)37)25(18-39-40)29-26(19-41)24(17-38-29)23-13-10-14-27(28(23)34)42-20-21-11-8-7-9-12-21/h7-14,17-18,22,38,41H,15-16,19-20H2,1-6H3
• InChIKey: RQUOTFFYFMDLIA-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 72.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.23
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
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 [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol?

The IUPAC name of [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol (CID 154636128) is [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol.

What is the SMILES notation for [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol?

The canonical SMILES for [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol is CC1(O[Si](C)(C)C(C)(C)C)CC(n2ncc(-c3[nH]cc(-c4cccc(OCc5ccccc5)c4Cl)c3CO)c2C(F)(F)F)C1.

What is the InChIKey of [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol?

The InChIKey is RQUOTFFYFMDLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF3N3O3Si/c1-31(2,3)44(5,6)43-32(4)15-22(16-32)40-30(33(35,36)37)25(18-39-40)29-26(19-41)24(17-38-29)23-13-10-14-27(28(23)34)42-20-21-11-8-7-9-12-21/h7-14,17-18,22,38,41H,15-16,19-20H2,1-6H3.

What are the key properties of [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol?

[2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol has a molecular weight of 646.23 g/mol, XLogP of 9.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-phenylmethoxyphenyl)-1H-pyrrol-3-yl]methanol is sourced from PubChem (CID 154636128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).