5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole

C7H9BrClFN2 — CID 147365777

IUPAC5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
SMILESCC(C)(C)n1nc(F)c(Cl)c1Br
InChIInChI=1S/C7H9BrClFN2/c1-7(2,3)12-5(8)4(9)6(10)11-12/h1-3H3
InChIKeyDIDANAQZKLEQDN-UHFFFAOYSA-N
MW255.52 g/mol
LogP3.19
Rot. Bonds

About 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole

5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole (PubChem CID 147365777) has the molecular formula C7H9BrClFN2 and a molecular weight of 255.52 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole.

Molecular Properties

Compound Name5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
PubChem CID147365777
Molecular FormulaC7H9BrClFN2
Molecular Weight255.52 g/mol
Exact Mass253.96
IUPAC Name5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
SMILESCC(C)(C)n1nc(F)c(Cl)c1Br
InChIInChI=1S/C7H9BrClFN2/c1-7(2,3)12-5(8)4(9)6(10)11-12/h1-3H3
InChIKeyDIDANAQZKLEQDN-UHFFFAOYSA-N
XLogP3.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-tert-butyl-4-chloro-3-methoxypyrazole
CID 153449714
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
N-(1-tert-butyl-5-chloro-3-fluoropyrazol-4-yl)acetamide
CID 146377919
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
CID 146379013
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
1-tert-butyl-4-chloro-3-fluoropyrazole
CID 146378812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole?
The IUPAC name of 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole (CID 147365777) is 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole.
What is the SMILES notation for 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole?
The canonical SMILES for 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole is CC(C)(C)n1nc(F)c(Cl)c1Br.
What is the InChIKey of 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole?
The InChIKey is DIDANAQZKLEQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClFN2/c1-7(2,3)12-5(8)4(9)6(10)11-12/h1-3H3.
What are the key properties of 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole?
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole has a molecular weight of 255.52 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole is sourced from PubChem (CID 147365777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).