5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole

C13H12BrFN6 — CID 90033818

IUPAC5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
SMILESCC(C)n1nnc(-c2cnn(-c3ccccc3F)c2Br)n1
InChIInChI=1S/C13H12BrFN6/c1-8(2)21-18-13(17-19-21)9-7-16-20(12(9)14)11-6-4-3-5-10(11)15/h3-8H,1-2H3
InChIKeyAKPGFLSVGBYLPY-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.01
Rot. Bonds3

About 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole

5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole (PubChem CID 90033818) has the molecular formula C13H12BrFN6 and a molecular weight of 351.18 g/mol. Its IUPAC name is 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
PubChem CID90033818
Molecular FormulaC13H12BrFN6
Molecular Weight351.18 g/mol
Exact Mass350.03
IUPAC Name5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
SMILESCC(C)n1nnc(-c2cnn(-c3ccccc3F)c2Br)n1
InChIInChI=1S/C13H12BrFN6/c1-8(2)21-18-13(17-19-21)9-7-16-20(12(9)14)11-6-4-3-5-10(11)15/h3-8H,1-2H3
InChIKeyAKPGFLSVGBYLPY-UHFFFAOYSA-N
XLogP3.01
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
The IUPAC name of 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole (CID 90033818) is 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole.
What is the SMILES notation for 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
The canonical SMILES for 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole is CC(C)n1nnc(-c2cnn(-c3ccccc3F)c2Br)n1.
What is the InChIKey of 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
The InChIKey is AKPGFLSVGBYLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN6/c1-8(2)21-18-13(17-19-21)9-7-16-20(12(9)14)11-6-4-3-5-10(11)15/h3-8H,1-2H3.
What are the key properties of 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole has a molecular weight of 351.18 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole is sourced from PubChem (CID 90033818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).