4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid

C11H12BrN3O2 — CID 114604247

IUPAC4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(Cn1cccn1)n1cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrN3O2/c1-8(6-14-4-2-3-13-14)15-7-9(12)5-10(15)11(16)17/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyMWAIKDRMMMMSJO-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.41
Rot. Bonds4

About 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid

4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114604247) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114604247
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(Cn1cccn1)n1cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrN3O2/c1-8(6-14-4-2-3-13-14)15-7-9(12)5-10(15)11(16)17/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyMWAIKDRMMMMSJO-UHFFFAOYSA-N
XLogP2.41
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114604251
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396
3-(1-pyrazol-1-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82791147
3-(1-pyrazol-1-ylpropan-2-ylamino)pyrazine-2-carboxylic acid
CID 62709836
5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 63672825
2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 62945904
4-bromo-1-(2-ethylbutyl)pyrrole-2-carboxylic acid
CID 114606884
2-[3-oxo-3-(1-pyrazol-1-ylpropan-2-ylamino)propyl]pyrazole-3-carboxylic acid
CID 19494063
2-methyl-3-(1-pyrazol-1-ylpropan-2-ylamino)propanoic acid
CID 61462644
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
1-[3-(1-pyrazol-1-ylpropan-2-yl)imidazol-4-yl]ethanamine
CID 114705428

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid (CID 114604247) is 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid is CC(Cn1cccn1)n1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is MWAIKDRMMMMSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-8(6-14-4-2-3-13-14)15-7-9(12)5-10(15)11(16)17/h2-5,7-8H,6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid?
4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1-pyrazol-1-ylpropan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).