3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid

C16H10FN3O4 — CID 812160

IUPAC3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10FN3O4/c17-11-6-4-10(5-7-11)14-9-15(16(21)22)19(18-14)12-2-1-3-13(8-12)20(23)24/h1-9H,(H,21,22)
InChIKeyQDONPYJCJPNYNB-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.28
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid

3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid (PubChem CID 812160) has the molecular formula C16H10FN3O4 and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid
PubChem CID812160
Molecular FormulaC16H10FN3O4
Molecular Weight327.27 g/mol
Exact Mass327.07
IUPAC Name3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10FN3O4/c17-11-6-4-10(5-7-11)14-9-15(16(21)22)19(18-14)12-2-1-3-13(8-12)20(23)24/h1-9H,(H,21,22)
InChIKeyQDONPYJCJPNYNB-UHFFFAOYSA-N
XLogP3.28
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.28
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-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid (CID 812160) is 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid?
The InChIKey is QDONPYJCJPNYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O4/c17-11-6-4-10(5-7-11)14-9-15(16(21)22)19(18-14)12-2-1-3-13(8-12)20(23)24/h1-9H,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid?
3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid has a molecular weight of 327.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 812160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).