2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid

C13H12BrN3O3 — CID 115295864

IUPAC2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid
SMILESO=C(CCn1cccn1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H12BrN3O3/c14-11-3-2-9(8-10(11)13(19)20)16-12(18)4-7-17-6-1-5-15-17/h1-3,5-6,8H,4,7H2,(H,16,18)(H,19,20)
InChIKeyXIXZLQIAWZFXCM-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.37
Rot. Bonds5

About 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid

2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid (PubChem CID 115295864) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid
PubChem CID115295864
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid
SMILESO=C(CCn1cccn1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H12BrN3O3/c14-11-3-2-9(8-10(11)13(19)20)16-12(18)4-7-17-6-1-5-15-17/h1-3,5-6,8H,4,7H2,(H,16,18)(H,19,20)
InChIKeyXIXZLQIAWZFXCM-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-pyrazol-1-ylpropanoylamino)benzoic acid
CID 28788711
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
N-(2-bromo-5-methylphenyl)-3-pyrazol-1-ylpropanamide
CID 82757585
N-(3-bromo-5-methylphenyl)-3-pyrazol-1-ylpropanamide
CID 104939286
N-(3-ethylphenyl)-3-pyrazol-1-ylpropanamide
CID 46339322
N-(2,3-dimethylquinoxalin-6-yl)-3-pyrazol-1-ylpropanamide
CID 92596027
2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107281839
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
N-(4-piperidin-1-ylphenyl)-3-pyrazol-1-ylpropanamide
CID 87038105
3-pyrazol-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46339350
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
3-pyrazol-1-yl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 31816779

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid (CID 115295864) is 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid is O=C(CCn1cccn1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid?
The InChIKey is XIXZLQIAWZFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-11-3-2-9(8-10(11)13(19)20)16-12(18)4-7-17-6-1-5-15-17/h1-3,5-6,8H,4,7H2,(H,16,18)(H,19,20).
What are the key properties of 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid?
2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-pyrazol-1-ylpropanoylamino)benzoic acid is sourced from PubChem (CID 115295864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).