ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate

C20H19BrN2O2 — CID 59988502

IUPACethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)c(-c2ccncc2)c(Br)n1C
InChIInChI=1S/C20H19BrN2O2/c1-4-25-20(24)18-16(14-7-5-13(2)6-8-14)17(19(21)23(18)3)15-9-11-22-12-10-15/h5-12H,4H2,1-3H3
InChIKeyUJBTWXIVRAIEPR-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.00
Rot. Bonds4

About ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate

ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988502) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988502
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Nameethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)c(-c2ccncc2)c(Br)n1C
InChIInChI=1S/C20H19BrN2O2/c1-4-25-20(24)18-16(14-7-5-13(2)6-8-14)17(19(21)23(18)3)15-9-11-22-12-10-15/h5-12H,4H2,1-3H3
InChIKeyUJBTWXIVRAIEPR-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988452
tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
CID 4086243
methyl 5-amino-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988420
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl (E)-4-(3,5-dimethyl-4-pyridin-4-ylphenyl)-4-oxobut-2-enoate
CID 58781530
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988502) is ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)c(-c2ccncc2)c(Br)n1C.
What is the InChIKey of ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is UJBTWXIVRAIEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-4-25-20(24)18-16(14-7-5-13(2)6-8-14)17(19(21)23(18)3)15-9-11-22-12-10-15/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).