3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C47H43Cl3F9N3O6 — CID 157134111

IUPAC3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC.CCn1c(C(=O)O)c(-c2ccc(Cl)cc2)c(C)c1C(F)(F)F
InChIInChI=1S/C17H17ClF3NO2.2C15H13ClF3NO2/c1-4-22-14(16(23)24-5-2)13(10(3)15(22)17(19,20)21)11-6-8-12(18)9-7-11;1-3-22-14(21)12-11(9-4-6-10(16)7-5-9)8(2)13(20-12)15(17,18)19;1-3-20-12(14(21)22)11(8(2)13(20)15(17,18)19)9-4-6-10(16)7-5-9/h6-9H,4-5H2,1-3H3;4-7,20H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,21,22)
InChIKeyAJKNQSXINCMHGE-UHFFFAOYSA-N
MW1023.22 g/mol
LogP15.03
Rot. Bonds10

About 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 157134111) has the molecular formula C47H43Cl3F9N3O6 and a molecular weight of 1023.22 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID157134111
Molecular FormulaC47H43Cl3F9N3O6
Molecular Weight1023.22 g/mol
Exact Mass1021.21
IUPAC Name3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC.CCn1c(C(=O)O)c(-c2ccc(Cl)cc2)c(C)c1C(F)(F)F
InChIInChI=1S/C17H17ClF3NO2.2C15H13ClF3NO2/c1-4-22-14(16(23)24-5-2)13(10(3)15(22)17(19,20)21)11-6-8-12(18)9-7-11;1-3-22-14(21)12-11(9-4-6-10(16)7-5-9)8(2)13(20-12)15(17,18)19;1-3-20-12(14(21)22)11(8(2)13(20)15(17,18)19)9-4-6-10(16)7-5-9/h6-9H,4-5H2,1-3H3;4-7,20H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,21,22)
InChIKeyAJKNQSXINCMHGE-UHFFFAOYSA-N
XLogP15.03
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.22
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711821
ethyl 1-(3-chlorobenzyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711824
Ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711832
Ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 118169850
3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 157403386
Ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 157757340
N-(1-carbamoylcyclopropyl)-3-(4-chlorophenyl)-N,4-dimethyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxamide;1-[[3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylic acid;3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-[[3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylate
CID 158011485
3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159016370
3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 159186972
1-Benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 159232402
N-(1-carbamoylcyclopropyl)-3-(4-chlorophenyl)-1-cyclopropyl-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide;1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylic acid;3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylate
CID 159312627
1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159502616

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 157134111) is 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1CC.CCn1c(C(=O)O)c(-c2ccc(Cl)cc2)c(C)c1C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is AJKNQSXINCMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2.2C15H13ClF3NO2/c1-4-22-14(16(23)24-5-2)13(10(3)15(22)17(19,20)21)11-6-8-12(18)9-7-11;1-3-22-14(21)12-11(9-4-6-10(16)7-5-9)8(2)13(20-12)15(17,18)19;1-3-20-12(14(21)22)11(8(2)13(20)15(17,18)19)9-4-6-10(16)7-5-9/h6-9H,4-5H2,1-3H3;4-7,20H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 1023.22 g/mol, XLogP of 15.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157134111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).