ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate

C16H16N4O3 — CID 135418225

IUPACethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2onc(N)c2-c2cccc(N)c2)c[nH]1
InChIInChI=1S/C16H16N4O3/c1-2-22-16(21)12-7-10(8-19-12)14-13(15(18)20-23-14)9-4-3-5-11(17)6-9/h3-8,19H,2,17H2,1H3,(H2,18,20)
InChIKeyHALUHNSGBXITER-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.68
Rot. Bonds4

About ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate

ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate (PubChem CID 135418225) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate
PubChem CID135418225
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Nameethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2onc(N)c2-c2cccc(N)c2)c[nH]1
InChIInChI=1S/C16H16N4O3/c1-2-22-16(21)12-7-10(8-19-12)14-13(15(18)20-23-14)9-4-3-5-11(17)6-9/h3-8,19H,2,17H2,1H3,(H2,18,20)
InChIKeyHALUHNSGBXITER-UHFFFAOYSA-N
XLogP2.68
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-amino-4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyridin-2-one
CID 136742855
ethyl 4-(2-phenyl-1,3-oxazol-4-yl)-1H-pyrrole-2-carboxylate
CID 159374532
5-(3,5-dimethylphenyl)-4-(3-methylphenyl)-1,2-oxazol-3-amine
CID 66198077
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
4-(3-methylphenyl)-5-(4-methylphenyl)-1,2-oxazol-3-amine
CID 66197888
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
ethyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 46235778
3-(5-ethoxy-1,2-oxazol-3-yl)aniline
CID 154683118
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
CID 10083898
5-(4-methylphenyl)-4-phenyl-1,2-oxazol-3-amine
CID 66199506

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate (CID 135418225) is ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(-c2onc(N)c2-c2cccc(N)c2)c[nH]1.
What is the InChIKey of ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is HALUHNSGBXITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-2-22-16(21)12-7-10(8-19-12)14-13(15(18)20-23-14)9-4-3-5-11(17)6-9/h3-8,19H,2,17H2,1H3,(H2,18,20).
What are the key properties of ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate?
ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-amino-4-(3-aminophenyl)-1,2-oxazol-5-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135418225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).