ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate

C9H12N2O3 — CID 53386745

IUPACethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(N)=O)c1C
InChIInChI=1S/C9H12N2O3/c1-3-14-9(13)6-4-11-7(5(6)2)8(10)12/h4,11H,3H2,1-2H3,(H2,10,12)
InChIKeyFHQGCEROQYYBSZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.60
Rot. Bonds3

About ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate

ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 53386745) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID53386745
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C(N)=O)c1C
InChIInChI=1S/C9H12N2O3/c1-3-14-9(13)6-4-11-7(5(6)2)8(10)12/h4,11H,3H2,1-2H3,(H2,10,12)
InChIKeyFHQGCEROQYYBSZ-UHFFFAOYSA-N
XLogP0.60
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate (CID 53386745) is ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is FHQGCEROQYYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-14-9(13)6-4-11-7(5(6)2)8(10)12/h4,11H,3H2,1-2H3,(H2,10,12).
What are the key properties of ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53386745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).