ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate

C19H16N4O5 — CID 168546726

IUPACethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)n1
InChIInChI=1S/C19H16N4O5/c1-3-27-18(24)14-10-28-17(22-14)11-4-6-13(7-5-11)23-9-12(8-20)15(21)16(23)19(25)26-2/h4-7,9-10H,3,21H2,1-2H3
InChIKeyMLNOCADBXWYWRY-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate

ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 168546726) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate
PubChem CID168546726
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Nameethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)n1
InChIInChI=1S/C19H16N4O5/c1-3-27-18(24)14-10-28-17(22-14)11-4-6-13(7-5-11)23-9-12(8-20)15(21)16(23)19(25)26-2/h4-7,9-10H,3,21H2,1-2H3
InChIKeyMLNOCADBXWYWRY-UHFFFAOYSA-N
XLogP2.55
TPSA133.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate
CID 168549020
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
CID 168549615
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate (CID 168546726) is ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2ccc(-n3cc(C#N)c(N)c3C(=O)OC)cc2)n1.
What is the InChIKey of ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is MLNOCADBXWYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-3-27-18(24)14-10-28-17(22-14)11-4-6-13(7-5-11)23-9-12(8-20)15(21)16(23)19(25)26-2/h4-7,9-10H,3,21H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 168546726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).