5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole

C16H12BrFN2 — CID 134462678

IUPAC5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)c(Br)c1
InChIInChI=1S/C16H12BrFN2/c1-10-2-7-13(14(17)8-10)16-9-15(19-20-16)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,19,20)
InChIKeyOFOVCELKNFNQES-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.95
Rot. Bonds2

About 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole

5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole (PubChem CID 134462678) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole
PubChem CID134462678
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)c(Br)c1
InChIInChI=1S/C16H12BrFN2/c1-10-2-7-13(14(17)8-10)16-9-15(19-20-16)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,19,20)
InChIKeyOFOVCELKNFNQES-UHFFFAOYSA-N
XLogP4.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole?
The IUPAC name of 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole (CID 134462678) is 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole is Cc1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole?
The InChIKey is OFOVCELKNFNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c1-10-2-7-13(14(17)8-10)16-9-15(19-20-16)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,19,20).
What are the key properties of 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole?
5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole has a molecular weight of 331.19 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 134462678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).