4-bromo-1-tert-butyl-5-chloropyrazole

C7H10BrClN2 — CID 115042322

IUPAC4-bromo-1-tert-butyl-5-chloropyrazole
SMILESCC(C)(C)n1ncc(Br)c1Cl
InChIInChI=1S/C7H10BrClN2/c1-7(2,3)11-6(9)5(8)4-10-11/h4H,1-3H3
InChIKeyTZLABVXZBOJVNY-UHFFFAOYSA-N
MW237.53 g/mol
LogP3.05
Rot. Bonds

About 4-bromo-1-tert-butyl-5-chloropyrazole

4-bromo-1-tert-butyl-5-chloropyrazole (PubChem CID 115042322) has the molecular formula C7H10BrClN2 and a molecular weight of 237.53 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-5-chloropyrazole.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-5-chloropyrazole
PubChem CID115042322
Molecular FormulaC7H10BrClN2
Molecular Weight237.53 g/mol
Exact Mass235.97
IUPAC Name4-bromo-1-tert-butyl-5-chloropyrazole
SMILESCC(C)(C)n1ncc(Br)c1Cl
InChIInChI=1S/C7H10BrClN2/c1-7(2,3)11-6(9)5(8)4-10-11/h4H,1-3H3
InChIKeyTZLABVXZBOJVNY-UHFFFAOYSA-N
XLogP3.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-tert-butyl-5-chloropyrazole 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-tert-butyl-5-chloropyrazole?
The IUPAC name of 4-bromo-1-tert-butyl-5-chloropyrazole (CID 115042322) is 4-bromo-1-tert-butyl-5-chloropyrazole.
What is the SMILES notation for 4-bromo-1-tert-butyl-5-chloropyrazole?
The canonical SMILES for 4-bromo-1-tert-butyl-5-chloropyrazole is CC(C)(C)n1ncc(Br)c1Cl.
What is the InChIKey of 4-bromo-1-tert-butyl-5-chloropyrazole?
The InChIKey is TZLABVXZBOJVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrClN2/c1-7(2,3)11-6(9)5(8)4-10-11/h4H,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-5-chloropyrazole?
4-bromo-1-tert-butyl-5-chloropyrazole has a molecular weight of 237.53 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-5-chloropyrazole is sourced from PubChem (CID 115042322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).