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

C11H12N4O2 — CID 54888093

IUPAC3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
SMILESCn1cc(Nc2ccc(C(=O)O)cc2N)cn1
InChIInChI=1S/C11H12N4O2/c1-15-6-8(5-13-15)14-10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,12H2,1H3,(H,16,17)
InChIKeyOURLZWNJEOPDAW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.44
Rot. Bonds3

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

3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid (PubChem CID 54888093) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
PubChem CID54888093
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
SMILESCn1cc(Nc2ccc(C(=O)O)cc2N)cn1
InChIInChI=1S/C11H12N4O2/c1-15-6-8(5-13-15)14-10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,12H2,1H3,(H,16,17)
InChIKeyOURLZWNJEOPDAW-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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Related Compounds

3-bromo-4-[(1-methylpyrazol-4-yl)amino]benzoic acid
CID 82801089
1-N-(1-methylpyrazol-4-yl)benzene-1,2,4-triamine
CID 23212800
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 55131641
2-amino-5-[(1-methylpyrazol-4-yl)amino]benzamide
CID 61305903
3-amino-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793241
2-methyl-1-N-(1-methylpyrazol-4-yl)benzene-1,4-diamine
CID 79770283
1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 79770648
1-[3-[(1-methylpyrazol-4-yl)amino]phenyl]ethanone
CID 82536724
4-hydroxy-2-[(1-methylpyrazol-4-yl)amino]benzamide
CID 164587081
5-bromo-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylic acid
CID 167950874
6-[(1-methylpyrazol-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43429931

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid (CID 54888093) is 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid is Cn1cc(Nc2ccc(C(=O)O)cc2N)cn1.
What is the InChIKey of 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is OURLZWNJEOPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-15-6-8(5-13-15)14-10-3-2-7(11(16)17)4-9(10)12/h2-6,14H,12H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid?
3-amino-4-[(1-methylpyrazol-4-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 3-amino-4-[(1-methylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 54888093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).