4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

C9H12N2O3 — CID 71756338

IUPAC4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C)c1C(N)=O
InChIInChI=1S/C9H12N2O3/c1-3-5-6(8(10)12)4(2)11-7(5)9(13)14/h11H,3H2,1-2H3,(H2,10,12)(H,13,14)
InChIKeyWVQHKUYRDYFEEG-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.68
Rot. Bonds3

About 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 71756338) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID71756338
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C)c1C(N)=O
InChIInChI=1S/C9H12N2O3/c1-3-5-6(8(10)12)4(2)11-7(5)9(13)14/h11H,3H2,1-2H3,(H2,10,12)(H,13,14)
InChIKeyWVQHKUYRDYFEEG-UHFFFAOYSA-N
XLogP0.68
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 67211432
4-ethyl-2-methyl-5-prop-1-en-2-yl-1H-pyrrole-3-carboxylic acid
CID 143917610
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
5-(3,3-diethylpiperidine-1-carbonyl)-4-ethyl-2-methyl-1H-pyrrole-3-carboxamide
CID 154779316
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
CID 91126021
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 44718909
1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
5-carbamoyl-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 164905034
2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid
CID 87955997
(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952217
4-acetyl-3-(3-amino-3-methylbutyl)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 170255955

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid (CID 71756338) is 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c(C)c1C(N)=O.
What is the InChIKey of 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WVQHKUYRDYFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-5-6(8(10)12)4(2)11-7(5)9(13)14/h11H,3H2,1-2H3,(H2,10,12)(H,13,14).
What are the key properties of 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 71756338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).