5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid

C13H16N4O2 — CID 106106257

IUPAC5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
SMILESCn1ccc(CCNc2ccc(N)cc2C(=O)O)n1
InChIInChI=1S/C13H16N4O2/c1-17-7-5-10(16-17)4-6-15-12-3-2-9(14)8-11(12)13(18)19/h2-3,5,7-8,15H,4,6,14H2,1H3,(H,18,19)
InChIKeyDYZJPVUEBAJTIW-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.36
Rot. Bonds5

About 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid

5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid (PubChem CID 106106257) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
PubChem CID106106257
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
SMILESCn1ccc(CCNc2ccc(N)cc2C(=O)O)n1
InChIInChI=1S/C13H16N4O2/c1-17-7-5-10(16-17)4-6-15-12-3-2-9(14)8-11(12)13(18)19/h2-3,5,7-8,15H,4,6,14H2,1H3,(H,18,19)
InChIKeyDYZJPVUEBAJTIW-UHFFFAOYSA-N
XLogP1.36
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106106264
4-amino-N-ethyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106104018
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105331
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
5-amino-2-(dimethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 106103817
4-amino-N-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106103991
5-amino-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882259
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
5-amino-6-[2-(1-methylpyrazol-3-yl)ethylamino]pyridine-2-carboxylic acid
CID 106106239
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106422577

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid (CID 106106257) is 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid is Cn1ccc(CCNc2ccc(N)cc2C(=O)O)n1.
What is the InChIKey of 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
The InChIKey is DYZJPVUEBAJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-7-5-10(16-17)4-6-15-12-3-2-9(14)8-11(12)13(18)19/h2-3,5,7-8,15H,4,6,14H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid?
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106106257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).