5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid

C11H12BrN3O2 — CID 103003681

IUPAC5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCn1nccc1CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-14-9(2-4-13-14)3-5-15-7-8(11(16)17)6-10(15)12/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeySUGKVIVWXYNEQT-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.92
Rot. Bonds4

About 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid

5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid (PubChem CID 103003681) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
PubChem CID103003681
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCn1nccc1CCn1cc(C(=O)O)cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-14-9(2-4-13-14)3-5-15-7-8(11(16)17)6-10(15)12/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeySUGKVIVWXYNEQT-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
CID 79114994
1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
CID 79112925
5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
CID 79114055
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]propan-1-one
CID 103014899
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
CID 82869902
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
5-bromo-1-(3-cyano-3-methylbutyl)pyrrole-3-carboxylic acid
CID 79114684
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
2,2-diethyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005061
1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103023983

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid (CID 103003681) is 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid is Cn1nccc1CCn1cc(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is SUGKVIVWXYNEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-14-9(2-4-13-14)3-5-15-7-8(11(16)17)6-10(15)12/h2,4,6-7H,3,5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid?
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 103003681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).