3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid

C12H13N3O3 — CID 81346768

IUPAC3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2N)n(C)n1
InChIInChI=1S/C12H13N3O3/c1-7-5-11(15(2)14-7)18-10-4-3-8(12(16)17)6-9(10)13/h3-6H,13H2,1-2H3,(H,16,17)
InChIKeyLKVUOZMJJBBOLZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.80
Rot. Bonds3

About 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid

3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid (PubChem CID 81346768) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
PubChem CID81346768
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2N)n(C)n1
InChIInChI=1S/C12H13N3O3/c1-7-5-11(15(2)14-7)18-10-4-3-8(12(16)17)6-9(10)13/h3-6H,13H2,1-2H3,(H,16,17)
InChIKeyLKVUOZMJJBBOLZ-UHFFFAOYSA-N
XLogP1.80
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoate
CID 81346379
4-(2,5-dimethylpyrazol-3-yl)oxy-3-fluorobenzoic acid
CID 81346868
2-amino-5-(2,5-dimethylpyrazol-3-yl)oxy-4-fluorobenzoic acid
CID 81345916
4-amino-3-(2,5-dimethylpyrazol-3-yl)oxy-N-methylbenzamide
CID 81342274
2-amino-5-(2,5-dimethylpyrazol-3-yl)oxypyridine-4-carboxylic acid
CID 114195702
3-amino-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793241
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
1-[2-amino-5-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanone
CID 104613349
ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)oxy-4-fluorobenzoate
CID 81333635
3-chloro-6-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carboxylic acid
CID 81342000
4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346371
5-bromo-2-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 114891082

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid?
The IUPAC name of 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid (CID 81346768) is 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid?
The canonical SMILES for 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid is Cc1cc(Oc2ccc(C(=O)O)cc2N)n(C)n1.
What is the InChIKey of 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid?
The InChIKey is LKVUOZMJJBBOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-5-11(15(2)14-7)18-10-4-3-8(12(16)17)6-9(10)13/h3-6H,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid?
3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid is sourced from PubChem (CID 81346768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).