3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

C16H20N4O2 — CID 82592276

IUPAC3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESNc1cccc(-c2nn(CCC(=O)O)c3c2C(N)CCC3)c1
InChIInChI=1S/C16H20N4O2/c17-11-4-1-3-10(9-11)16-15-12(18)5-2-6-13(15)20(19-16)8-7-14(21)22/h1,3-4,9,12H,2,5-8,17-18H2,(H,21,22)
InChIKeyZSGHCUSQHXAYFC-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.94
Rot. Bonds4

About 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 82592276) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID82592276
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESNc1cccc(-c2nn(CCC(=O)O)c3c2C(N)CCC3)c1
InChIInChI=1S/C16H20N4O2/c17-11-4-1-3-10(9-11)16-15-12(18)5-2-6-13(15)20(19-16)8-7-14(21)22/h1,3-4,9,12H,2,5-8,17-18H2,(H,21,22)
InChIKeyZSGHCUSQHXAYFC-UHFFFAOYSA-N
XLogP1.94
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-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-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 82592276) is 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is Nc1cccc(-c2nn(CCC(=O)O)c3c2C(N)CCC3)c1.
What is the InChIKey of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is ZSGHCUSQHXAYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-11-4-1-3-10(9-11)16-15-12(18)5-2-6-13(15)20(19-16)8-7-14(21)22/h1,3-4,9,12H,2,5-8,17-18H2,(H,21,22).
What are the key properties of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 82592276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).