2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid

C13H13BrFN3O2 — CID 107540460

IUPAC2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1nn(C)cc1CNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H13BrFN3O2/c1-7-8(6-18(2)17-7)5-16-10-4-3-9(13(19)20)11(14)12(10)15/h3-4,6,16H,5H2,1-2H3,(H,19,20)
InChIKeyUASAOOKDZCZUDF-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.94
Rot. Bonds4

About 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid

2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 107540460) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
PubChem CID107540460
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
SMILESCc1nn(C)cc1CNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H13BrFN3O2/c1-7-8(6-18(2)17-7)5-16-10-4-3-9(13(19)20)11(14)12(10)15/h3-4,6,16H,5H2,1-2H3,(H,19,20)
InChIKeyUASAOOKDZCZUDF-UHFFFAOYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 113431275
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 115989224
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 83088722
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
CID 19624785

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid (CID 107540460) is 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid is Cc1nn(C)cc1CNc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is UASAOOKDZCZUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-7-8(6-18(2)17-7)5-16-10-4-3-9(13(19)20)11(14)12(10)15/h3-4,6,16H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid has a molecular weight of 342.17 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).