4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid

C14H9N5O3 — CID 162676072

IUPAC4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid
SMILES[N-]=[N+]=Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H9N5O3/c15-18-16-13-8-11(12-2-1-7-22-12)17-19(13)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21)
InChIKeyMWYATBUXLGWSNP-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.77
Rot. Bonds4

About 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid

4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid (PubChem CID 162676072) has the molecular formula C14H9N5O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid
PubChem CID162676072
Molecular FormulaC14H9N5O3
Molecular Weight295.26 g/mol
Exact Mass295.07
IUPAC Name4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid
SMILES[N-]=[N+]=Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H9N5O3/c15-18-16-13-8-11(12-2-1-7-22-12)17-19(13)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21)
InChIKeyMWYATBUXLGWSNP-UHFFFAOYSA-N
XLogP3.77
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid (CID 162676072) is 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid is [N-]=[N+]=Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid?
The InChIKey is MWYATBUXLGWSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O3/c15-18-16-13-8-11(12-2-1-7-22-12)17-19(13)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21).
What are the key properties of 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid?
4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 295.26 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-azido-3-(furan-2-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 162676072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).