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

C11H12N4O2 — CID 79778407

IUPAC4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid
SMILESCn1ccc(Nc2cc(N)ccc2C(=O)O)n1
InChIInChI=1S/C11H12N4O2/c1-15-5-4-10(14-15)13-9-6-7(12)2-3-8(9)11(16)17/h2-6H,12H2,1H3,(H,13,14)(H,16,17)
InChIKeyOEWSLDNIXDXEJM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.44
Rot. Bonds3

About 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid

4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid (PubChem CID 79778407) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid
PubChem CID79778407
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid
SMILESCn1ccc(Nc2cc(N)ccc2C(=O)O)n1
InChIInChI=1S/C11H12N4O2/c1-15-5-4-10(14-15)13-9-6-7(12)2-3-8(9)11(16)17/h2-6H,12H2,1H3,(H,13,14)(H,16,17)
InChIKeyOEWSLDNIXDXEJM-UHFFFAOYSA-N
XLogP1.44
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid (CID 79778407) is 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid is Cn1ccc(Nc2cc(N)ccc2C(=O)O)n1.
What is the InChIKey of 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid?
The InChIKey is OEWSLDNIXDXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-15-5-4-10(14-15)13-9-6-7(12)2-3-8(9)11(16)17/h2-6H,12H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid?
4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1-methylpyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 79778407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).