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

C13H12F3N3O2 — CID 151090699

IUPAC2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(-c2cc(C(=O)O)c(N)cc2C(F)(F)F)n(C)n1
InChIInChI=1S/C13H12F3N3O2/c1-6-3-11(19(2)18-6)7-4-8(12(20)21)10(17)5-9(7)13(14,15)16/h3-5H,17H2,1-2H3,(H,20,21)
InChIKeyMMBGIUJAXPOPEC-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.69
Rot. Bonds2

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

2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 151090699) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID151090699
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(-c2cc(C(=O)O)c(N)cc2C(F)(F)F)n(C)n1
InChIInChI=1S/C13H12F3N3O2/c1-6-3-11(19(2)18-6)7-4-8(12(20)21)10(17)5-9(7)13(14,15)16/h3-5H,17H2,1-2H3,(H,20,21)
InChIKeyMMBGIUJAXPOPEC-UHFFFAOYSA-N
XLogP2.69
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid (CID 151090699) is 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid is Cc1cc(-c2cc(C(=O)O)c(N)cc2C(F)(F)F)n(C)n1.
What is the InChIKey of 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is MMBGIUJAXPOPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-6-3-11(19(2)18-6)7-4-8(12(20)21)10(17)5-9(7)13(14,15)16/h3-5H,17H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 151090699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).