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

C17H12F3N3O2S — CID 10571750

IUPAC5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H12F3N3O2S/c1-26-14-8-2-11(3-9-14)15-10-16(17(18,19)20)21-22(15)12-4-6-13(7-5-12)23(24)25/h2-10H,1H3
InChIKeyUQLLGOVGSJNLBF-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.19
Rot. Bonds4

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

5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10571750) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10571750
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H12F3N3O2S/c1-26-14-8-2-11(3-9-14)15-10-16(17(18,19)20)21-22(15)12-4-6-13(7-5-12)23(24)25/h2-10H,1H3
InChIKeyUQLLGOVGSJNLBF-UHFFFAOYSA-N
XLogP5.19
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.19
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
1-(4-(methylsulfonyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 10362365
5-(4-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11562265
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223
Cox2-IN-1
CID 10042938
3-Fluoro-4-[5-(4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10895294
5-(3-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 53318792
1-[4-(Methylsulfonyl)phenyl]-3-(trifluoromethyl)-5-phenyl-1H-pyrazole
CID 19001581
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
CID 51346895
CID 51346895

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 10571750) is 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UQLLGOVGSJNLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-26-14-8-2-11(3-9-14)15-10-16(17(18,19)20)21-22(15)12-4-6-13(7-5-12)23(24)25/h2-10H,1H3.
What are the key properties of 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 379.36 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10571750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).