4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole

C21H21BrN2O2 — CID 22725477

IUPAC4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(C3CCC3)c(-c3ccc(OC)cc3)c2Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-25-17-10-6-14(7-11-17)20-19(22)21(24(23-20)16-4-3-5-16)15-8-12-18(26-2)13-9-15/h6-13,16H,3-5H2,1-2H3
InChIKeyNDSPWHVUXRRZLI-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.72
Rot. Bonds5

About 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole

4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole (PubChem CID 22725477) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole
PubChem CID22725477
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(C3CCC3)c(-c3ccc(OC)cc3)c2Br)cc1
InChIInChI=1S/C21H21BrN2O2/c1-25-17-10-6-14(7-11-17)20-19(22)21(24(23-20)16-4-3-5-16)15-8-12-18(26-2)13-9-15/h6-13,16H,3-5H2,1-2H3
InChIKeyNDSPWHVUXRRZLI-UHFFFAOYSA-N
XLogP5.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole 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 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole?
The IUPAC name of 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole (CID 22725477) is 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole is COc1ccc(-c2nn(C3CCC3)c(-c3ccc(OC)cc3)c2Br)cc1.
What is the InChIKey of 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole?
The InChIKey is NDSPWHVUXRRZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-25-17-10-6-14(7-11-17)20-19(22)21(24(23-20)16-4-3-5-16)15-8-12-18(26-2)13-9-15/h6-13,16H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole?
4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole has a molecular weight of 413.32 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclobutyl-3,5-bis(4-methoxyphenyl)pyrazole is sourced from PubChem (CID 22725477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).