2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid

C12H12BrN3O2 — CID 107281839

IUPAC2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCn2cccn2)cc1Br
InChIInChI=1S/C12H12BrN3O2/c13-11-8-9(2-3-10(11)12(17)18)14-5-7-16-6-1-4-15-16/h1-4,6,8,14H,5,7H2,(H,17,18)
InChIKeyYCXZBSHHXUWCJQ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.46
Rot. Bonds5

About 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid

2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid (PubChem CID 107281839) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
PubChem CID107281839
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCn2cccn2)cc1Br
InChIInChI=1S/C12H12BrN3O2/c13-11-8-9(2-3-10(11)12(17)18)14-5-7-16-6-1-4-15-16/h1-4,6,8,14H,5,7H2,(H,17,18)
InChIKeyYCXZBSHHXUWCJQ-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712
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6-(2-pyrazol-1-ylethylamino)pyridazine-3-carboxylic acid
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2-bromo-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 114176009
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
CID 61463139
5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 62073502
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
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N-(2-pyrazol-1-ylethyl)pyridin-4-amine
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N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1H-inden-5-amine
CID 54962038

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid (CID 107281839) is 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCn2cccn2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid?
The InChIKey is YCXZBSHHXUWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-11-8-9(2-3-10(11)12(17)18)14-5-7-16-6-1-4-15-16/h1-4,6,8,14H,5,7H2,(H,17,18).
What are the key properties of 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid?
2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid is sourced from PubChem (CID 107281839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).