2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

C13H14BrN3O2 — CID 104824961

IUPAC2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2cccc(N)c2C(=O)O)c(C)c1Br
InChIInChI=1S/C13H14BrN3O2/c1-7-12(14)8(2)17(16-7)6-9-4-3-5-10(15)11(9)13(18)19/h3-5H,6,15H2,1-2H3,(H,18,19)
InChIKeyWXXKGECCYBWINE-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.59
Rot. Bonds3

About 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 104824961) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
PubChem CID104824961
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2cccc(N)c2C(=O)O)c(C)c1Br
InChIInChI=1S/C13H14BrN3O2/c1-7-12(14)8(2)17(16-7)6-9-4-3-5-10(15)11(9)13(18)19/h3-5H,6,15H2,1-2H3,(H,18,19)
InChIKeyWXXKGECCYBWINE-UHFFFAOYSA-N
XLogP2.59
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 114048553
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62446746
1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870
1-[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62446745
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
2-amino-6-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114759968
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
CID 64770630
2-amino-6-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 104824982
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
N-(3-amino-2-methylphenyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 62129891
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (CID 104824961) is 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is Cc1nn(Cc2cccc(N)c2C(=O)O)c(C)c1Br.
What is the InChIKey of 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is WXXKGECCYBWINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7-12(14)8(2)17(16-7)6-9-4-3-5-10(15)11(9)13(18)19/h3-5H,6,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid has a molecular weight of 324.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).