4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid

C14H9FN6O4 — CID 22566203

IUPAC4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
SMILESCCOC(=O)c1nn(-c2ccc(F)c(C#N)c2)c(C(=O)O)c1N=[N+]=[N-]
InChIInChI=1S/C14H9FN6O4/c1-2-25-14(24)11-10(18-20-17)12(13(22)23)21(19-11)8-3-4-9(15)7(5-8)6-16/h3-5H,2H2,1H3,(H,22,23)
InChIKeyKDFKXUPLQLOEAE-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.70
Rot. Bonds5

About 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid

4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid (PubChem CID 22566203) has the molecular formula C14H9FN6O4 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
PubChem CID22566203
Molecular FormulaC14H9FN6O4
Molecular Weight344.26 g/mol
Exact Mass344.07
IUPAC Name4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
SMILESCCOC(=O)c1nn(-c2ccc(F)c(C#N)c2)c(C(=O)O)c1N=[N+]=[N-]
InChIInChI=1S/C14H9FN6O4/c1-2-25-14(24)11-10(18-20-17)12(13(22)23)21(19-11)8-3-4-9(15)7(5-8)6-16/h3-5H,2H2,1H3,(H,22,23)
InChIKeyKDFKXUPLQLOEAE-UHFFFAOYSA-N
XLogP2.70
TPSA153.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
The IUPAC name of 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid (CID 22566203) is 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid is CCOC(=O)c1nn(-c2ccc(F)c(C#N)c2)c(C(=O)O)c1N=[N+]=[N-].
What is the InChIKey of 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
The InChIKey is KDFKXUPLQLOEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN6O4/c1-2-25-14(24)11-10(18-20-17)12(13(22)23)21(19-11)8-3-4-9(15)7(5-8)6-16/h3-5H,2H2,1H3,(H,22,23).
What are the key properties of 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid has a molecular weight of 344.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(3-cyano-4-fluorophenyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 22566203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).