1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid

C19H23BrN2O3 — CID 174617924

IUPAC1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCC1C(C(=O)O)=C(NC2CCCCC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O3/c1-2-15-16(19(24)25)17(21-13-6-4-3-5-7-13)18(23)22(15)14-10-8-12(20)9-11-14/h8-11,13,15,21H,2-7H2,1H3,(H,24,25)
InChIKeyGTDYBKSFYACWSJ-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid

1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 174617924) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID174617924
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCCC1C(C(=O)O)=C(NC2CCCCC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O3/c1-2-15-16(19(24)25)17(21-13-6-4-3-5-7-13)18(23)22(15)14-10-8-12(20)9-11-14/h8-11,13,15,21H,2-7H2,1H3,(H,24,25)
InChIKeyGTDYBKSFYACWSJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid
CID 174602891
4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid
CID 175265380
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
2-(4-bromophenyl)-2-(cyclohexylamino)butanoic acid
CID 60998177
3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
N-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]piperidin-4-amine;oxalic acid
CID 163327898
(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423817
1-(4-bromophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64962593
1-(4-bromophenyl)-N-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 113188040
1-(4-bromophenyl)-N-cyclopentyl-4-methylimidazol-2-amine
CID 106558608
4-bromo-N-cycloheptylbenzamide
CID 2843132
4-bromo-N-cyclooctylbenzamide
CID 902872

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid (CID 174617924) is 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid is CCC1C(C(=O)O)=C(NC2CCCCC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is GTDYBKSFYACWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-2-15-16(19(24)25)17(21-13-6-4-3-5-7-13)18(23)22(15)14-10-8-12(20)9-11-14/h8-11,13,15,21H,2-7H2,1H3,(H,24,25).
What are the key properties of 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid?
1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 407.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(cyclohexylamino)-2-ethyl-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 174617924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).