3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid

C18H16ClN3O4 — CID 162798289

IUPAC3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(NC(=O)c1cccn1C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O
InChIInChI=1S/C18H16ClN3O4/c1-10(20-17(23)13-4-3-9-22(13)2)14-15(21-26-16(14)18(24)25)11-5-7-12(19)8-6-11/h3-10H,1-2H3,(H,20,23)(H,24,25)
InChIKeyCPLRLWZHZNRYOL-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.52
Rot. Bonds5

About 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid

3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 162798289) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
PubChem CID162798289
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(NC(=O)c1cccn1C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O
InChIInChI=1S/C18H16ClN3O4/c1-10(20-17(23)13-4-3-9-22(13)2)14-15(21-26-16(14)18(24)25)11-5-7-12(19)8-6-11/h3-10H,1-2H3,(H,20,23)(H,24,25)
InChIKeyCPLRLWZHZNRYOL-UHFFFAOYSA-N
XLogP3.52
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-4-[(1R)-1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368152
3-(4-chlorophenyl)-4-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-5-carboxylic acid;hydrochloride
CID 127021197
3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368145
3-(4-methoxyphenyl)-4-[1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 162935431
3-(4-fluorophenyl)-4-[(1R)-1-(pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368173
4-[1-[(1,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 162815951
3-(4-methoxyphenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368130
(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 28741274
3-(4-fluorophenyl)-4-[1-[(2-phenoxyacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid
CID 163002409
3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-N-[(1R)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 124875243
3-(4-fluorophenyl)-4-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
CID 75368175
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]piperazin-1-yl]ethanone
CID 100631588

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid (CID 162798289) is 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid is CC(NC(=O)c1cccn1C)c1c(-c2ccc(Cl)cc2)noc1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is CPLRLWZHZNRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-10(20-17(23)13-4-3-9-22(13)2)14-15(21-26-16(14)18(24)25)11-5-7-12(19)8-6-11/h3-10H,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid?
3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 373.80 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[1-[(1-methylpyrrole-2-carbonyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 162798289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).