3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole

C16H12FN3O2 — CID 169043520

IUPAC3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H12FN3O2/c1-19-9-8-15(18-19)14-10-12(4-7-16(14)20(21)22)11-2-5-13(17)6-3-11/h2-10H,1H3
InChIKeyGDWMJMLDVWEAIB-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.80
Rot. Bonds3

About 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole

3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole (PubChem CID 169043520) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole
PubChem CID169043520
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C16H12FN3O2/c1-19-9-8-15(18-19)14-10-12(4-7-16(14)20(21)22)11-2-5-13(17)6-3-11/h2-10H,1H3
InChIKeyGDWMJMLDVWEAIB-UHFFFAOYSA-N
XLogP3.80
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.80
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'}

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Related Compounds

4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
5-bromo-2-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)pyridine
CID 168964997
N-(4-fluoro-2-nitrophenyl)-1-methylpyrazol-3-amine
CID 115574116
3-(4-fluoro-2-methylphenyl)-1-methylpyrazole
CID 140621702
2-(1-methylpyrazol-3-yl)-4-phenylaniline
CID 169043582
3-methyl-7-nitrocyclopenta[d]pyridazine
CID 71370752
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile
CID 168964782
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
3-(5-bromo-2-nitrophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
CID 169043530
3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole
CID 157037435
2-[1-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethyl]isoindole-1,3-dione
CID 175492089

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole (CID 169043520) is 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole is Cn1ccc(-c2cc(-c3ccc(F)cc3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole?
The InChIKey is GDWMJMLDVWEAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-19-9-8-15(18-19)14-10-12(4-7-16(14)20(21)22)11-2-5-13(17)6-3-11/h2-10H,1H3.
What are the key properties of 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole?
3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole has a molecular weight of 297.29 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole is sourced from PubChem (CID 169043520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).