4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole

C8H10BrF3N2 — CID 116861985

IUPAC4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1n[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C8H10BrF3N2/c1-7(2,3)5-4(9)6(14-13-5)8(10,11)12/h1-3H3,(H,13,14)
InChIKeyAJSUQONSUOXPKI-UHFFFAOYSA-N
MW271.08 g/mol
LogP3.49
Rot. Bonds

About 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole

4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 116861985) has the molecular formula C8H10BrF3N2 and a molecular weight of 271.08 g/mol. Its IUPAC name is 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID116861985
Molecular FormulaC8H10BrF3N2
Molecular Weight271.08 g/mol
Exact Mass270.00
IUPAC Name4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1n[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C8H10BrF3N2/c1-7(2,3)5-4(9)6(14-13-5)8(10,11)12/h1-3H3,(H,13,14)
InChIKeyAJSUQONSUOXPKI-UHFFFAOYSA-N
XLogP3.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole (CID 116861985) is 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole is CC(C)(C)c1n[nH]c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is AJSUQONSUOXPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2/c1-7(2,3)5-4(9)6(14-13-5)8(10,11)12/h1-3H3,(H,13,14).
What are the key properties of 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 271.08 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 116861985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).