4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid

C15H13N3O2S — CID 43774361

IUPAC4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C15H13N3O2S/c19-15(20)10-3-5-12(6-4-10)16-8-11-9-17-18-14(11)13-2-1-7-21-13/h1-7,9,16H,8H2,(H,17,18)(H,19,20)
InChIKeyGSEUXLGPBXBZLF-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.45
Rot. Bonds5

About 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid

4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid (PubChem CID 43774361) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid
PubChem CID43774361
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C15H13N3O2S/c19-15(20)10-3-5-12(6-4-10)16-8-11-9-17-18-14(11)13-2-1-7-21-13/h1-7,9,16H,8H2,(H,17,18)(H,19,20)
InChIKeyGSEUXLGPBXBZLF-UHFFFAOYSA-N
XLogP3.45
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]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 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid (CID 43774361) is 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cn[nH]c2-c2cccs2)cc1.
What is the InChIKey of 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid?
The InChIKey is GSEUXLGPBXBZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)10-3-5-12(6-4-10)16-8-11-9-17-18-14(11)13-2-1-7-21-13/h1-7,9,16H,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid?
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 43774361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).