3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid

C14H17N3O2 — CID 79624811

IUPAC3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(-c2ccccc2N)cn1)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-14(2,13(18)19)9-17-8-10(7-16-17)11-5-3-4-6-12(11)15/h3-8H,9,15H2,1-2H3,(H,18,19)
InChIKeyOMZPVXBQSWLWFP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.24
Rot. Bonds4

About 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid

3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 79624811) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID79624811
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1cc(-c2ccccc2N)cn1)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-14(2,13(18)19)9-17-8-10(7-16-17)11-5-3-4-6-12(11)15/h3-8H,9,15H2,1-2H3,(H,18,19)
InChIKeyOMZPVXBQSWLWFP-UHFFFAOYSA-N
XLogP2.24
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.24
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 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 79624811) is 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1cc(-c2ccccc2N)cn1)C(=O)O.
What is the InChIKey of 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OMZPVXBQSWLWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,13(18)19)9-17-8-10(7-16-17)11-5-3-4-6-12(11)15/h3-8H,9,15H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminophenyl)pyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).