ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate

C29H37ClF3N3O4Si — CID 154636201

IUPACethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C29H37ClF3N3O4Si/c1-9-39-26(37)22-19(18-11-10-12-21(38-6)23(18)30)15-34-24(22)20-16-35-36(25(20)29(31,32)33)17-13-28(5,14-17)40-41(7,8)27(2,3)4/h10-12,15-17,34H,9,13-14H2,1-8H3
InChIKeyDVWVJCYSSBYREK-UHFFFAOYSA-N
MW612.17 g/mol
LogP8.52
Rot. Bonds8

About ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate

ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 154636201) has the molecular formula C29H37ClF3N3O4Si and a molecular weight of 612.17 g/mol. Its IUPAC name is ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID154636201
Molecular FormulaC29H37ClF3N3O4Si
Molecular Weight612.17 g/mol
Exact Mass611.22
IUPAC Nameethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C29H37ClF3N3O4Si/c1-9-39-26(37)22-19(18-11-10-12-21(38-6)23(18)30)15-34-24(22)20-16-35-36(25(20)29(31,32)33)17-13-28(5,14-17)40-41(7,8)27(2,3)4/h10-12,15-17,34H,9,13-14H2,1-8H3
InChIKeyDVWVJCYSSBYREK-UHFFFAOYSA-N
XLogP8.52
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-phenylmethoxyphenyl)-1,2-oxazole-4-carboxylate
CID 149649171
Ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate
CID 151577258
[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
cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636099
ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636118
[2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-3-yl]methanol
CID 154636119
[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
tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
CID 154636157
methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636177
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636179
3-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636181
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate (CID 154636201) is ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2cccc(OC)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is DVWVJCYSSBYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClF3N3O4Si/c1-9-39-26(37)22-19(18-11-10-12-21(38-6)23(18)30)15-34-24(22)20-16-35-36(25(20)29(31,32)33)17-13-28(5,14-17)40-41(7,8)27(2,3)4/h10-12,15-17,34H,9,13-14H2,1-8H3.
What are the key properties of ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate?
ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 612.17 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).