5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine

C11H12BrFN4 — CID 113451841

IUPAC5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine
SMILESCc1nn(C)c(Nc2ccc(F)c(Br)c2)c1N
InChIInChI=1S/C11H12BrFN4/c1-6-10(14)11(17(2)16-6)15-7-3-4-9(13)8(12)5-7/h3-5,15H,14H2,1-2H3
InChIKeyNQJKUYDLFFDYME-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.96
Rot. Bonds2

About 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine

5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine (PubChem CID 113451841) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine
PubChem CID113451841
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine
SMILESCc1nn(C)c(Nc2ccc(F)c(Br)c2)c1N
InChIInChI=1S/C11H12BrFN4/c1-6-10(14)11(17(2)16-6)15-7-3-4-9(13)8(12)5-7/h3-5,15H,14H2,1-2H3
InChIKeyNQJKUYDLFFDYME-UHFFFAOYSA-N
XLogP2.96
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine (CID 113451841) is 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine is Cc1nn(C)c(Nc2ccc(F)c(Br)c2)c1N.
What is the InChIKey of 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine?
The InChIKey is NQJKUYDLFFDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-6-10(14)11(17(2)16-6)15-7-3-4-9(13)8(12)5-7/h3-5,15H,14H2,1-2H3.
What are the key properties of 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine?
5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine has a molecular weight of 299.15 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromo-4-fluorophenyl)-1,3-dimethylpyrazole-4,5-diamine is sourced from PubChem (CID 113451841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).