5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid

C13H12BrFN2O2 — CID 107880971

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1nn(Cc2ccc(F)c(C(=O)O)c2)c(C)c1Br
InChIInChI=1S/C13H12BrFN2O2/c1-7-12(14)8(2)17(16-7)6-9-3-4-11(15)10(5-9)13(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyYWXKENNNBNJVBI-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.15
Rot. Bonds3

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 107880971) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID107880971
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1nn(Cc2ccc(F)c(C(=O)O)c2)c(C)c1Br
InChIInChI=1S/C13H12BrFN2O2/c1-7-12(14)8(2)17(16-7)6-9-3-4-11(15)10(5-9)13(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyYWXKENNNBNJVBI-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339469
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 71595933
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 35323608
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19283987
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid (CID 107880971) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid is Cc1nn(Cc2ccc(F)c(C(=O)O)c2)c(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is YWXKENNNBNJVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-7-12(14)8(2)17(16-7)6-9-3-4-11(15)10(5-9)13(18)19/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 327.15 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).