2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole

C17H12BrFN6 — CID 90020956

IUPAC2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole
SMILESFc1ccccc1-n1ncc(-c2nnn(Cc3ccccc3)n2)c1Br
InChIInChI=1S/C17H12BrFN6/c18-16-13(10-20-25(16)15-9-5-4-8-14(15)19)17-21-23-24(22-17)11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyFDEAEWDJGKDUFH-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.48
Rot. Bonds4

About 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole

2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole (PubChem CID 90020956) has the molecular formula C17H12BrFN6 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole
PubChem CID90020956
Molecular FormulaC17H12BrFN6
Molecular Weight399.23 g/mol
Exact Mass398.03
IUPAC Name2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole
SMILESFc1ccccc1-n1ncc(-c2nnn(Cc3ccccc3)n2)c1Br
InChIInChI=1S/C17H12BrFN6/c18-16-13(10-20-25(16)15-9-5-4-8-14(15)19)17-21-23-24(22-17)11-12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyFDEAEWDJGKDUFH-UHFFFAOYSA-N
XLogP3.48
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole (CID 90020956) is 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole is Fc1ccccc1-n1ncc(-c2nnn(Cc3ccccc3)n2)c1Br.
What is the InChIKey of 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole?
The InChIKey is FDEAEWDJGKDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN6/c18-16-13(10-20-25(16)15-9-5-4-8-14(15)19)17-21-23-24(22-17)11-12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole?
2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole has a molecular weight of 399.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-bromo-1-(2-fluorophenyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 90020956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).