2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide

C12H11BrFN3O — CID 79522501

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide
SMILESCc1nn(-c2cccc(F)c2C(N)=O)c(C)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-6-11(13)7(2)17(16-6)9-5-3-4-8(14)10(9)12(15)18/h3-5H,1-2H3,(H2,15,18)
InChIKeyYBVPGESGVXVBDT-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.49
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide (PubChem CID 79522501) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide
PubChem CID79522501
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide
SMILESCc1nn(-c2cccc(F)c2C(N)=O)c(C)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-6-11(13)7(2)17(16-6)9-5-3-4-8(14)10(9)12(15)18/h3-5H,1-2H3,(H2,15,18)
InChIKeyYBVPGESGVXVBDT-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide (CID 79522501) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide is Cc1nn(-c2cccc(F)c2C(N)=O)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide?
The InChIKey is YBVPGESGVXVBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-6-11(13)7(2)17(16-6)9-5-3-4-8(14)10(9)12(15)18/h3-5H,1-2H3,(H2,15,18).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide has a molecular weight of 312.14 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide is sourced from PubChem (CID 79522501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).