3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole

C22H19N3O2S — CID 46888092

IUPAC3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-28-20-12-10-16(11-13-20)22-15-21(17-6-5-9-19(14-17)25(26)27)23-24(22)18-7-3-2-4-8-18/h2-14,22H,15H2,1H3
InChIKeySIGLHPOROPQLMI-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.67
Rot. Bonds5

About 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole

3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 46888092) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID46888092
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S/c1-28-20-12-10-16(11-13-20)22-15-21(17-6-5-9-19(14-17)25(26)27)23-24(22)18-7-3-2-4-8-18/h2-14,22H,15H2,1H3
InChIKeySIGLHPOROPQLMI-UHFFFAOYSA-N
XLogP5.67
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.67
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

1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 2827281
5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
3-(4-Methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 12581132
3-(4-Methylsulfanylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 12581135
3-(4-Methylsulfanylphenyl)-2-phenyl-5-(p-tolyl)-3,4-dihydropyrazole
CID 46888091
5-(4-Fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888129
3-[3-(4-Methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
CID 46888173
5-(3-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 248776
3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
CID 71518875
3-(4-nitrophenyl)-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 248774
5-(4-Methylsulfanylphenyl)-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 60182435
5-(4-Fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 2933589

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (CID 46888092) is 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is CSc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is SIGLHPOROPQLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-28-20-12-10-16(11-13-20)22-15-21(17-6-5-9-19(14-17)25(26)27)23-24(22)18-7-3-2-4-8-18/h2-14,22H,15H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 389.48 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 46888092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).