5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid

C16H13N3O2 — CID 62770813

IUPAC5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid
SMILESNc1ccc(-n2cc(-c3ccccc3)cn2)c(C(=O)O)c1
InChIInChI=1S/C16H13N3O2/c17-13-6-7-15(14(8-13)16(20)21)19-10-12(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21)
InChIKeyHTAISVPQNDCIRQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.82
Rot. Bonds3

About 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid

5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid (PubChem CID 62770813) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid
PubChem CID62770813
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid
SMILESNc1ccc(-n2cc(-c3ccccc3)cn2)c(C(=O)O)c1
InChIInChI=1S/C16H13N3O2/c17-13-6-7-15(14(8-13)16(20)21)19-10-12(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21)
InChIKeyHTAISVPQNDCIRQ-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 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid (CID 62770813) is 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid is Nc1ccc(-n2cc(-c3ccccc3)cn2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid?
The InChIKey is HTAISVPQNDCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-13-6-7-15(14(8-13)16(20)21)19-10-12(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2,(H,20,21).
What are the key properties of 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid?
5-amino-2-(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 5-amino-2-(4-phenylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 62770813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).