3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid

C18H17N3O2 — CID 2377176

IUPAC3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid
SMILESNc1cccc(-c2nn(-c3ccccc3)cc2CCC(=O)O)c1
InChIInChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23)
InChIKeyJTPQSXJEXQMDHN-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid

3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid (PubChem CID 2377176) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid
PubChem CID2377176
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid
SMILESNc1cccc(-c2nn(-c3ccccc3)cc2CCC(=O)O)c1
InChIInChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23)
InChIKeyJTPQSXJEXQMDHN-UHFFFAOYSA-N
XLogP3.14
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic 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 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid (CID 2377176) is 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid is Nc1cccc(-c2nn(-c3ccccc3)cc2CCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid?
The InChIKey is JTPQSXJEXQMDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23).
What are the key properties of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid?
3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 2377176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).