3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole

C17H14FN3O2S — CID 19886166

IUPAC3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole
SMILESCSc1ccc(-c2cc(CF)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H14FN3O2S/c1-24-16-8-2-12(3-9-16)17-10-13(11-18)19-20(17)14-4-6-15(7-5-14)21(22)23/h2-10H,11H2,1H3
InChIKeyAQBBTRJVYVUEDJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.64
Rot. Bonds5

About 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole

3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole (PubChem CID 19886166) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole
PubChem CID19886166
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole
SMILESCSc1ccc(-c2cc(CF)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H14FN3O2S/c1-24-16-8-2-12(3-9-16)17-10-13(11-18)19-20(17)14-4-6-15(7-5-14)21(22)23/h2-10H,11H2,1H3
InChIKeyAQBBTRJVYVUEDJ-UHFFFAOYSA-N
XLogP4.64
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
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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Related Compounds

5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
4-[5-(4-Methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10273159
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223
Cox2-IN-1
CID 10042938
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(Z)-4-nitrobut-1-enyl]pyrazole
CID 71449035
1-[4-(Methylsulfonyl)phenyl]-3-(trifluoromethyl)-5-phenyl-1H-pyrazole
CID 19001581
1-(4-Nitrophenyl)-3,5-diphenylpyrazole
CID 680475
1H-Pyrazole, 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)-
CID 11522819
(E)-methoxyimino-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-oxidoazanium
CID 49862884
1-(4-Methylsulfonylphenyl)-4-nitroso-5-phenyl-3-(trifluoromethyl)pyrazole
CID 162670931
3-Methyl-1-[4-(methylsulfonyl)phenyl]-5-phenyl-1H-pyrazole
CID 44378193
1-(4-(methylthio)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 44427625

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole (CID 19886166) is 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole is CSc1ccc(-c2cc(CF)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole?
The InChIKey is AQBBTRJVYVUEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-24-16-8-2-12(3-9-16)17-10-13(11-18)19-20(17)14-4-6-15(7-5-14)21(22)23/h2-10H,11H2,1H3.
What are the key properties of 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole?
3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole has a molecular weight of 343.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 19886166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).