3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid

C11H7F2N3O4 — CID 132586110

IUPAC3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)F
InChIInChI=1S/C11H7F2N3O4/c12-10(13)9-8(11(17)18)5-15(14-9)6-1-3-7(4-2-6)16(19)20/h1-5,10H,(H,17,18)
InChIKeyREIQAQLUDXRDJO-UHFFFAOYSA-N
MW283.19 g/mol
LogP2.42
Rot. Bonds4

About 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid

3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 132586110) has the molecular formula C11H7F2N3O4 and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID132586110
Molecular FormulaC11H7F2N3O4
Molecular Weight283.19 g/mol
Exact Mass283.04
IUPAC Name3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)F
InChIInChI=1S/C11H7F2N3O4/c12-10(13)9-8(11(17)18)5-15(14-9)6-1-3-7(4-2-6)16(19)20/h1-5,10H,(H,17,18)
InChIKeyREIQAQLUDXRDJO-UHFFFAOYSA-N
XLogP2.42
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 52.42
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 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid (CID 132586110) is 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is REIQAQLUDXRDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O4/c12-10(13)9-8(11(17)18)5-15(14-9)6-1-3-7(4-2-6)16(19)20/h1-5,10H,(H,17,18).
What are the key properties of 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 283.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 132586110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).