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

C12H12BrN3O2 — CID 114253920

IUPAC2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(Br)c2C(=O)O)nn1C
InChIInChI=1S/C12H12BrN3O2/c1-7-6-10(15-16(7)2)14-9-5-3-4-8(13)11(9)12(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyWWBFYWQLFSDOEV-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.93
Rot. Bonds3

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

2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid (PubChem CID 114253920) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid
PubChem CID114253920
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(Br)c2C(=O)O)nn1C
InChIInChI=1S/C12H12BrN3O2/c1-7-6-10(15-16(7)2)14-9-5-3-4-8(13)11(9)12(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyWWBFYWQLFSDOEV-UHFFFAOYSA-N
XLogP2.93
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid (CID 114253920) is 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid is Cc1cc(Nc2cccc(Br)c2C(=O)O)nn1C.
What is the InChIKey of 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid?
The InChIKey is WWBFYWQLFSDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-6-10(15-16(7)2)14-9-5-3-4-8(13)11(9)12(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid?
2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 114253920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).