3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid

C20H24BrN3O2 — CID 141254422

IUPAC3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid
SMILESCCCCn1nc(-c2cn(CCCC)c3ccc(Br)cc23)cc1C(=O)O
InChIInChI=1S/C20H24BrN3O2/c1-3-5-9-23-13-16(15-11-14(21)7-8-18(15)23)17-12-19(20(25)26)24(22-17)10-6-4-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,26)
InChIKeyYMZOYNMBILFZOC-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.57
Rot. Bonds8

About 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid

3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid (PubChem CID 141254422) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid
PubChem CID141254422
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid
SMILESCCCCn1nc(-c2cn(CCCC)c3ccc(Br)cc23)cc1C(=O)O
InChIInChI=1S/C20H24BrN3O2/c1-3-5-9-23-13-16(15-11-14(21)7-8-18(15)23)17-12-19(20(25)26)24(22-17)10-6-4-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,26)
InChIKeyYMZOYNMBILFZOC-UHFFFAOYSA-N
XLogP5.57
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid (CID 141254422) is 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid is CCCCn1nc(-c2cn(CCCC)c3ccc(Br)cc23)cc1C(=O)O.
What is the InChIKey of 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid?
The InChIKey is YMZOYNMBILFZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-3-5-9-23-13-16(15-11-14(21)7-8-18(15)23)17-12-19(20(25)26)24(22-17)10-6-4-2/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,26).
What are the key properties of 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid?
3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid has a molecular weight of 418.34 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-butylindol-3-yl)-1-butylpyrazole-5-carboxylic acid is sourced from PubChem (CID 141254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).