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

C9H14BrFN2 — CID 146379488

IUPAC4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole
SMILESCCn1nc(C(C)(C)C)c(Br)c1F
InChIInChI=1S/C9H14BrFN2/c1-5-13-8(11)6(10)7(12-13)9(2,3)4/h5H2,1-4H3
InChIKeyLTQZMATVLJQAOJ-UHFFFAOYSA-N
MW249.13 g/mol
LogP3.10
Rot. Bonds1

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

4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole (PubChem CID 146379488) has the molecular formula C9H14BrFN2 and a molecular weight of 249.13 g/mol. Its IUPAC name is 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole.

Molecular Properties

Compound Name4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole
PubChem CID146379488
Molecular FormulaC9H14BrFN2
Molecular Weight249.13 g/mol
Exact Mass248.03
IUPAC Name4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole
SMILESCCn1nc(C(C)(C)C)c(Br)c1F
InChIInChI=1S/C9H14BrFN2/c1-5-13-8(11)6(10)7(12-13)9(2,3)4/h5H2,1-4H3
InChIKeyLTQZMATVLJQAOJ-UHFFFAOYSA-N
XLogP3.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole?
The IUPAC name of 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole (CID 146379488) is 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole.
What is the SMILES notation for 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole?
The canonical SMILES for 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole is CCn1nc(C(C)(C)C)c(Br)c1F.
What is the InChIKey of 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole?
The InChIKey is LTQZMATVLJQAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrFN2/c1-5-13-8(11)6(10)7(12-13)9(2,3)4/h5H2,1-4H3.
What are the key properties of 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole?
4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole has a molecular weight of 249.13 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-tert-butyl-1-ethyl-5-fluoropyrazole is sourced from PubChem (CID 146379488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).