4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid

C16H13N3O2 — CID 82778121

IUPAC4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C16H13N3O2/c17-14-7-6-12(16(20)21)8-15(14)19-10-13(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21)
InChIKeyUFSRSRDSLSVVIX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.82
Rot. Bonds3

About 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid

4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid (PubChem CID 82778121) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid
PubChem CID82778121
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C16H13N3O2/c17-14-7-6-12(16(20)21)8-15(14)19-10-13(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21)
InChIKeyUFSRSRDSLSVVIX-UHFFFAOYSA-N
XLogP2.82
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.82
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 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid (CID 82778121) is 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid is Nc1ccc(C(=O)O)cc1-n1cc(-c2ccccc2)cn1.
What is the InChIKey of 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid?
The InChIKey is UFSRSRDSLSVVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-14-7-6-12(16(20)21)8-15(14)19-10-13(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21).
What are the key properties of 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid?
4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-phenylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 82778121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).