5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid

C19H14BrCl2NO2 — CID 175308818

IUPAC5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)cc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14BrCl2NO2/c1-2-16-14(19(24)25)10-18(11-3-5-12(20)6-4-11)23(16)17-8-7-13(21)9-15(17)22/h3-10H,2H2,1H3,(H,24,25)
InChIKeyJMZHSZBSENIXKE-UHFFFAOYSA-N
MW439.14 g/mol
LogP6.47
Rot. Bonds4

About 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid

5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid (PubChem CID 175308818) has the molecular formula C19H14BrCl2NO2 and a molecular weight of 439.14 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid
PubChem CID175308818
Molecular FormulaC19H14BrCl2NO2
Molecular Weight439.14 g/mol
Exact Mass436.96
IUPAC Name5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)cc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14BrCl2NO2/c1-2-16-14(19(24)25)10-18(11-3-5-12(20)6-4-11)23(16)17-8-7-13(21)9-15(17)22/h3-10H,2H2,1H3,(H,24,25)
InChIKeyJMZHSZBSENIXKE-UHFFFAOYSA-N
XLogP6.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.14
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
6-(4-bromophenyl)-5-(2,4-dichlorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69070859
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
CID 20565773
(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 66705688
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3287725
1-(2,4-dichlorophenyl)-3-methyl-2,6-diphenylpyridin-4-one
CID 14303623
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid
CID 67954678

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid (CID 175308818) is 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid is CCc1c(C(=O)O)cc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid?
The InChIKey is JMZHSZBSENIXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2NO2/c1-2-16-14(19(24)25)10-18(11-3-5-12(20)6-4-11)23(16)17-8-7-13(21)9-15(17)22/h3-10H,2H2,1H3,(H,24,25).
What are the key properties of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid?
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid has a molecular weight of 439.14 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-2-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 175308818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).