4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid

C8H9NO3 — CID 57357248

IUPAC4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)c[nH]c1C
InChIInChI=1S/C8H9NO3/c1-4-7(5(2)10)6(3-9-4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKeyUKEVPIXAWDUTSZ-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.22
Rot. Bonds2

About 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid

4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 57357248) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID57357248
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)c[nH]c1C
InChIInChI=1S/C8H9NO3/c1-4-7(5(2)10)6(3-9-4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKeyUKEVPIXAWDUTSZ-UHFFFAOYSA-N
XLogP1.22
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzoyl-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 21453648
3-acetylbenzene-1,2,4,5-tetracarboxylic acid
CID 139743512
2-acetyl-3-methylbenzoic acid
CID 23423450
2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid
CID 67533709
3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid
CID 83947065
2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
CID 139827312
4-(2,2-dimethylpropanoylamino)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880578
2-undecyl-1H-pyrrole-3,4-dicarboxylic acid
CID 170990165
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
4-amino-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 83877917
3-methyl-4-oxo-2,5-dihydropyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 136693501
4-(6-fluoro-2-methyl-3-pyridinyl)-5-methyl-1H-pyrrole-3-carboxylic acid
CID 175400792

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid (CID 57357248) is 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid is CC(=O)c1c(C(=O)O)c[nH]c1C.
What is the InChIKey of 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is UKEVPIXAWDUTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-4-7(5(2)10)6(3-9-4)8(11)12/h3,9H,1-2H3,(H,11,12).
What are the key properties of 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid?
4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 57357248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).