5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine

C13H15BrFN3 — CID 91146016

IUPAC5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine
SMILESCC(C)(C)n1ncc(N)c1-c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN3/c1-13(2,3)18-12(11(16)7-17-18)9-6-8(15)4-5-10(9)14/h4-7H,16H2,1-3H3
InChIKeyKZFAMFNQBZLBMT-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.79
Rot. Bonds1

About 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine

5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine (PubChem CID 91146016) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine.

Molecular Properties

Compound Name5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine
PubChem CID91146016
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine
SMILESCC(C)(C)n1ncc(N)c1-c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN3/c1-13(2,3)18-12(11(16)7-17-18)9-6-8(15)4-5-10(9)14/h4-7H,16H2,1-3H3
InChIKeyKZFAMFNQBZLBMT-UHFFFAOYSA-N
XLogP3.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine?
The IUPAC name of 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine (CID 91146016) is 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine.
What is the SMILES notation for 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine?
The canonical SMILES for 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine is CC(C)(C)n1ncc(N)c1-c1cc(F)ccc1Br.
What is the InChIKey of 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine?
The InChIKey is KZFAMFNQBZLBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-13(2,3)18-12(11(16)7-17-18)9-6-8(15)4-5-10(9)14/h4-7H,16H2,1-3H3.
What are the key properties of 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine?
5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine has a molecular weight of 312.19 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-amine is sourced from PubChem (CID 91146016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).