4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid

C13H15N3O3 — CID 114606149

IUPAC4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CCc2cnn(C)c2)c1
InChIInChI=1S/C13H15N3O3/c1-9(17)11-5-12(13(18)19)16(8-11)4-3-10-6-14-15(2)7-10/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyMBIJIFDMJAACCM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.37
Rot. Bonds5

About 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid

4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 114606149) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid
PubChem CID114606149
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CCc2cnn(C)c2)c1
InChIInChI=1S/C13H15N3O3/c1-9(17)11-5-12(13(18)19)16(8-11)4-3-10-6-14-15(2)7-10/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyMBIJIFDMJAACCM-UHFFFAOYSA-N
XLogP1.37
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid (CID 114606149) is 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CCc2cnn(C)c2)c1.
What is the InChIKey of 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is MBIJIFDMJAACCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(17)11-5-12(13(18)19)16(8-11)4-3-10-6-14-15(2)7-10/h5-8H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).