1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid

C10H6FN3O4 — CID 62376628

IUPAC1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C10H6FN3O4/c11-7-1-2-8(14(17)18)9(3-7)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16)
InChIKeyKYUZNVIWDZQCLP-UHFFFAOYSA-N
MW251.17 g/mol
LogP1.62
Rot. Bonds3

About 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid

1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 62376628) has the molecular formula C10H6FN3O4 and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID62376628
Molecular FormulaC10H6FN3O4
Molecular Weight251.17 g/mol
Exact Mass251.03
IUPAC Name1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C10H6FN3O4/c11-7-1-2-8(14(17)18)9(3-7)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16)
InChIKeyKYUZNVIWDZQCLP-UHFFFAOYSA-N
XLogP1.62
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid (CID 62376628) is 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is KYUZNVIWDZQCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3O4/c11-7-1-2-8(14(17)18)9(3-7)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16).
What are the key properties of 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid?
1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 251.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).