4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole

C16H12FN3O2 — CID 122229636

IUPAC4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CF)cc1
InChIInChI=1S/C16H12FN3O2/c17-10-13-11-19(14-4-2-1-3-5-14)18-16(13)12-6-8-15(9-7-12)20(21)22/h1-9,11H,10H2
InChIKeyVWTFKDVURPXQKE-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.92
Rot. Bonds4

About 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole

4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole (PubChem CID 122229636) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
PubChem CID122229636
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CF)cc1
InChIInChI=1S/C16H12FN3O2/c17-10-13-11-19(14-4-2-1-3-5-14)18-16(13)12-6-8-15(9-7-12)20(21)22/h1-9,11H,10H2
InChIKeyVWTFKDVURPXQKE-UHFFFAOYSA-N
XLogP3.92
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.92
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

2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 78824612
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole?
The IUPAC name of 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole (CID 122229636) is 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole?
The canonical SMILES for 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CF)cc1.
What is the InChIKey of 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole?
The InChIKey is VWTFKDVURPXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-10-13-11-19(14-4-2-1-3-5-14)18-16(13)12-6-8-15(9-7-12)20(21)22/h1-9,11H,10H2.
What are the key properties of 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole?
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole has a molecular weight of 297.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole is sourced from PubChem (CID 122229636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).