2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid

C12H10F3N3O2 — CID 174493330

IUPAC2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2CC(=O)O)cc1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)10-5-9(6-11(19)20)18(17-10)8-3-1-7(16)2-4-8/h1-5H,6,16H2,(H,19,20)
InChIKeyACPZVDJXNUPFKL-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.10
Rot. Bonds3

About 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid

2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid (PubChem CID 174493330) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
PubChem CID174493330
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2CC(=O)O)cc1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)10-5-9(6-11(19)20)18(17-10)8-3-1-7(16)2-4-8/h1-5H,6,16H2,(H,19,20)
InChIKeyACPZVDJXNUPFKL-UHFFFAOYSA-N
XLogP2.10
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid (CID 174493330) is 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid is Nc1ccc(-n2nc(C(F)(F)F)cc2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
The InChIKey is ACPZVDJXNUPFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)10-5-9(6-11(19)20)18(17-10)8-3-1-7(16)2-4-8/h1-5H,6,16H2,(H,19,20).
What are the key properties of 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid?
2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid has a molecular weight of 285.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]acetic acid is sourced from PubChem (CID 174493330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).