1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid

C10H5F2N3O4 — CID 115509879

IUPAC1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(F)cc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H5F2N3O4/c11-5-3-6(12)9(15(18)19)8(4-5)14-2-1-7(13-14)10(16)17/h1-4H,(H,16,17)
InChIKeyPOJUFGKQXZOOQJ-UHFFFAOYSA-N
MW269.16 g/mol
LogP1.76
Rot. Bonds3

About 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid

1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 115509879) has the molecular formula C10H5F2N3O4 and a molecular weight of 269.16 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID115509879
Molecular FormulaC10H5F2N3O4
Molecular Weight269.16 g/mol
Exact Mass269.02
IUPAC Name1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(F)cc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C10H5F2N3O4/c11-5-3-6(12)9(15(18)19)8(4-5)14-2-1-7(13-14)10(16)17/h1-4H,(H,16,17)
InChIKeyPOJUFGKQXZOOQJ-UHFFFAOYSA-N
XLogP1.76
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 51.76
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-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid (CID 115509879) is 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cc(F)cc(F)c2[N+](=O)[O-])n1.
What is the InChIKey of 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is POJUFGKQXZOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N3O4/c11-5-3-6(12)9(15(18)19)8(4-5)14-2-1-7(13-14)10(16)17/h1-4H,(H,16,17).
What are the key properties of 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid?
1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 269.16 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 115509879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).