ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate

C20H19ClF3N3O2 — CID 118184033

IUPACethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cnn(C)c1
InChIInChI=1S/C20H19ClF3N3O2/c1-4-29-19(28)17-16(14-5-7-15(21)8-6-14)12(2)18(20(22,23)24)27(17)11-13-9-25-26(3)10-13/h5-10H,4,11H2,1-3H3
InChIKeyJHCCAFFOOVGMPO-UHFFFAOYSA-N
MW425.84 g/mol
LogP5.09
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 118184033) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID118184033
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Nameethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cnn(C)c1
InChIInChI=1S/C20H19ClF3N3O2/c1-4-29-19(28)17-16(14-5-7-15(21)8-6-14)12(2)18(20(22,23)24)27(17)11-13-9-25-26(3)10-13/h5-10H,4,11H2,1-3H3
InChIKeyJHCCAFFOOVGMPO-UHFFFAOYSA-N
XLogP5.09
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxylate
CID 139071141
Ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 12886942
3-(3-fluoro-5-chloro-2-pyridyl)-4-methyl-5methoxycarbonyl-1-methyl-[1H]-pyrazole
CID 22013570
5-(5-chloro-3-fluoropyridin-2-yl)-2,4-dimethyl-[2H]-pyrazole-3-carboxylic acid ethyl ester
CID 54116858
(2-Chlorophenyl)methyl 3-(4-fluorophenyl)-1-propyl-4-pyridin-4-ylpyrazole-5-carboxylate
CID 57791968
Ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 86711819
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-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711825
Ethyl 1-(3-chlorobenzyl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711828
Ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711832
3-(4-Chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 118167508

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 118184033) is ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cnn(C)c1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is JHCCAFFOOVGMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c1-4-29-19(28)17-16(14-5-7-15(21)8-6-14)12(2)18(20(22,23)24)27(17)11-13-9-25-26(3)10-13/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 425.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 118184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).