methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate

C9H11N3O2 — CID 15893163

IUPACmethyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c(C)n1C
InChIInChI=1S/C9H11N3O2/c1-5-6(4-10)7(11)8(12(5)2)9(13)14-3/h11H2,1-3H3
InChIKeyXWIJRKORIIFIBP-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.57
Rot. Bonds1

About methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate

methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 15893163) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
PubChem CID15893163
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Namemethyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c(C)n1C
InChIInChI=1S/C9H11N3O2/c1-5-6(4-10)7(11)8(12(5)2)9(13)14-3/h11H2,1-3H3
InChIKeyXWIJRKORIIFIBP-UHFFFAOYSA-N
XLogP0.57
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-4-cyano-1,5-dimethylpyrrole-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

methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
CID 5347047
methyl 5-amino-4-bromo-3-cyano-1,2-dimethylpyrrolo[2,3-b]pyridine-6-carboxylate
CID 171820312
methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
CID 657582
dimethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
CID 10036603
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 5,6-diamino-4-cyano-2-methylpyridine-3-carboxylate
CID 20703479
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate (CID 15893163) is methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)c(C)n1C.
What is the InChIKey of methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is XWIJRKORIIFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-5-6(4-10)7(11)8(12(5)2)9(13)14-3/h11H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 15893163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).