methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate

C15H11N5O3 — CID 168511920

IUPACmethyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nnco2)cc1
InChIInChI=1S/C15H11N5O3/c1-22-15(21)13-12(17)10(6-16)7-20(13)11-4-2-9(3-5-11)14-19-18-8-23-14/h2-5,7-8H,17H2,1H3
InChIKeyGOFYFBAXLVRCQZ-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.77
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168511920) has the molecular formula C15H11N5O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168511920
Molecular FormulaC15H11N5O3
Molecular Weight309.29 g/mol
Exact Mass309.09
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nnco2)cc1
InChIInChI=1S/C15H11N5O3/c1-22-15(21)13-12(17)10(6-16)7-20(13)11-4-2-9(3-5-11)14-19-18-8-23-14/h2-5,7-8H,17H2,1H3
InChIKeyGOFYFBAXLVRCQZ-UHFFFAOYSA-N
XLogP1.77
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
ethyl 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-1,3-oxazole-4-carboxylate
CID 168546726
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
CID 168549615
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate (CID 168511920) is methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2nnco2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is GOFYFBAXLVRCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c1-22-15(21)13-12(17)10(6-16)7-20(13)11-4-2-9(3-5-11)14-19-18-8-23-14/h2-5,7-8H,17H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168511920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).