3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid

C11H10BrN3O2 — CID 82801089

IUPAC3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
SMILESCn1cc(Nc2ccc(C(=O)O)cc2Br)cn1
InChIInChI=1S/C11H10BrN3O2/c1-15-6-8(5-13-15)14-10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,1H3,(H,16,17)
InChIKeyMKZNPAYNJJEDAU-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.62
Rot. Bonds3

About 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid

3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid (PubChem CID 82801089) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
PubChem CID82801089
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
SMILESCn1cc(Nc2ccc(C(=O)O)cc2Br)cn1
InChIInChI=1S/C11H10BrN3O2/c1-15-6-8(5-13-15)14-10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,1H3,(H,16,17)
InChIKeyMKZNPAYNJJEDAU-UHFFFAOYSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 54888093
5-bromo-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylic acid
CID 167950874
6-[(1-methylpyrazol-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43429931
4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 81448839
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
N-(2,4-dimethylphenyl)-1-methylpyrazol-4-amine
CID 125449684
3-bromo-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
CID 82805280
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
1-N-(1-methylpyrazol-4-yl)benzene-1,2,4-triamine
CID 23212800
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333268
6-[(1-methylpyrazol-4-yl)amino]pyridazine-3-carboxylic acid
CID 60792259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid (CID 82801089) is 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid is Cn1cc(Nc2ccc(C(=O)O)cc2Br)cn1.
What is the InChIKey of 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is MKZNPAYNJJEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-15-6-8(5-13-15)14-10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid has a molecular weight of 296.12 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 82801089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).