methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

C10H13NO3 — CID 2742168

IUPACmethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C10H13NO3/c1-5-8(7(3)12)9(6(2)11-5)10(13)14-4/h11H,1-4H3
InChIKeyUXCLCGWWOLCBQA-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.62
Rot. Bonds2

About methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2742168) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2742168
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C10H13NO3/c1-5-8(7(3)12)9(6(2)11-5)10(13)14-4/h11H,1-4H3
InChIKeyUXCLCGWWOLCBQA-UHFFFAOYSA-N
XLogP1.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-acetyl-2,5-dimethyl-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

Related Compounds

Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 137482
methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, methyl ester
CID 142936
methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 727660
ethyl 5-[(1E)-N-hydroxyethanimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135449586
ethyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 227593
ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 137485
2,4,5-Trimethyl-1H-pyrrole-3-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 327309
methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 657714
ethyl 2,4-dimethyl-5-(2-pentanoyloxyacetyl)-1H-pyrrole-3-carboxylate
CID 2397357

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2742168) is methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(C)=O.
What is the InChIKey of methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UXCLCGWWOLCBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-8(7(3)12)9(6(2)11-5)10(13)14-4/h11H,1-4H3.
What are the key properties of methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2742168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).