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

C8H12BrClN2 — CID 146943793

IUPAC5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole
SMILESCn1nc(C(C)(C)C)c(Cl)c1Br
InChIInChI=1S/C8H12BrClN2/c1-8(2,3)6-5(10)7(9)12(4)11-6/h1-4H3
InChIKeyAHJYXHJKHFVBPV-UHFFFAOYSA-N
MW251.55 g/mol
LogP3.13
Rot. Bonds

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

5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole (PubChem CID 146943793) has the molecular formula C8H12BrClN2 and a molecular weight of 251.55 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole
PubChem CID146943793
Molecular FormulaC8H12BrClN2
Molecular Weight251.55 g/mol
Exact Mass249.99
IUPAC Name5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole
SMILESCn1nc(C(C)(C)C)c(Cl)c1Br
InChIInChI=1S/C8H12BrClN2/c1-8(2,3)6-5(10)7(9)12(4)11-6/h1-4H3
InChIKeyAHJYXHJKHFVBPV-UHFFFAOYSA-N
XLogP3.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole?
The IUPAC name of 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole (CID 146943793) is 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole.
What is the SMILES notation for 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole?
The canonical SMILES for 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole is Cn1nc(C(C)(C)C)c(Cl)c1Br.
What is the InChIKey of 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole?
The InChIKey is AHJYXHJKHFVBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrClN2/c1-8(2,3)6-5(10)7(9)12(4)11-6/h1-4H3.
What are the key properties of 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole?
5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole has a molecular weight of 251.55 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole is sourced from PubChem (CID 146943793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).