2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid

C14H14BrN3O3 — CID 115295595

IUPAC2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1n[nH]c(C)c1CC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H14BrN3O3/c1-7-10(8(2)18-17-7)6-13(19)16-9-3-4-12(15)11(5-9)14(20)21/h3-5H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPYEDNUXFPACEPV-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.67
Rot. Bonds4

About 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid

2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid (PubChem CID 115295595) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid
PubChem CID115295595
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1n[nH]c(C)c1CC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H14BrN3O3/c1-7-10(8(2)18-17-7)6-13(19)16-9-3-4-12(15)11(5-9)14(20)21/h3-5H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPYEDNUXFPACEPV-UHFFFAOYSA-N
XLogP2.67
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid (CID 115295595) is 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid is Cc1n[nH]c(C)c1CC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid?
The InChIKey is PYEDNUXFPACEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-7-10(8(2)18-17-7)6-13(19)16-9-3-4-12(15)11(5-9)14(20)21/h3-5H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid?
2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid has a molecular weight of 352.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 115295595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).