1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole

C12H12FN3O2 — CID 62690850

IUPAC1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2cccc(F)c2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C12H12FN3O2/c1-7-8(2)14-15(9(7)3)11-6-4-5-10(13)12(11)16(17)18/h4-6H,1-3H3
InChIKeySAXIFZIWZJTXIS-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole

1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole (PubChem CID 62690850) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole
PubChem CID62690850
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2cccc(F)c2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C12H12FN3O2/c1-7-8(2)14-15(9(7)3)11-6-4-5-10(13)12(11)16(17)18/h4-6H,1-3H3
InChIKeySAXIFZIWZJTXIS-UHFFFAOYSA-N
XLogP2.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole (CID 62690850) is 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole is Cc1nn(-c2cccc(F)c2[N+](=O)[O-])c(C)c1C.
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole?
The InChIKey is SAXIFZIWZJTXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7-8(2)14-15(9(7)3)11-6-4-5-10(13)12(11)16(17)18/h4-6H,1-3H3.
What are the key properties of 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole?
1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole has a molecular weight of 249.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole is sourced from PubChem (CID 62690850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).