5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid

C13H22N2O2 — CID 101193376

IUPAC5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(CN(CC)CC)[nH]c(C(=O)O)c1C
InChIInChI=1S/C13H22N2O2/c1-5-10-9(4)12(13(16)17)14-11(10)8-15(6-2)7-3/h14H,5-8H2,1-4H3,(H,16,17)
InChIKeyHQZDVPNMEFUZRB-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.43
Rot. Bonds6

About 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid

5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 101193376) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID101193376
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(CN(CC)CC)[nH]c(C(=O)O)c1C
InChIInChI=1S/C13H22N2O2/c1-5-10-9(4)12(13(16)17)14-11(10)8-15(6-2)7-3/h14H,5-8H2,1-4H3,(H,16,17)
InChIKeyHQZDVPNMEFUZRB-UHFFFAOYSA-N
XLogP2.43
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid 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 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid (CID 101193376) is 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(CN(CC)CC)[nH]c(C(=O)O)c1C.
What is the InChIKey of 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HQZDVPNMEFUZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-10-9(4)12(13(16)17)14-11(10)8-15(6-2)7-3/h14H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylaminomethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 101193376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).