tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate

C8H10BrFN2O2 — CID 170598995

IUPACtert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c(F)n1
InChIInChI=1S/C8H10BrFN2O2/c1-8(2,3)14-7(13)12-4-5(9)6(10)11-12/h4H,1-3H3
InChIKeyOXYYRYAFIFISQT-UHFFFAOYSA-N
MW265.08 g/mol
LogP2.57
Rot. Bonds

About tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate

tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate (PubChem CID 170598995) has the molecular formula C8H10BrFN2O2 and a molecular weight of 265.08 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate
PubChem CID170598995
Molecular FormulaC8H10BrFN2O2
Molecular Weight265.08 g/mol
Exact Mass263.99
IUPAC Nametert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c(F)n1
InChIInChI=1S/C8H10BrFN2O2/c1-8(2,3)14-7(13)12-4-5(9)6(10)11-12/h4H,1-3H3
InChIKeyOXYYRYAFIFISQT-UHFFFAOYSA-N
XLogP2.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate (CID 170598995) is tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c(F)n1.
What is the InChIKey of tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate?
The InChIKey is OXYYRYAFIFISQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrFN2O2/c1-8(2,3)14-7(13)12-4-5(9)6(10)11-12/h4H,1-3H3.
What are the key properties of tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate?
tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate has a molecular weight of 265.08 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-fluoropyrazole-1-carboxylate is sourced from PubChem (CID 170598995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).