5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole

C23H20N2O2S — CID 46888090

IUPAC5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2CC(c3cccc4c3OCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C23H20N2O2S/c1-28-18-12-10-16(11-13-18)21-14-20(24-25(21)17-6-3-2-4-7-17)19-8-5-9-22-23(19)27-15-26-22/h2-13,21H,14-15H2,1H3
InChIKeyYHTUJOAHPJPCFG-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.49
Rot. Bonds4

About 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole

5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 46888090) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID46888090
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2CC(c3cccc4c3OCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C23H20N2O2S/c1-28-18-12-10-16(11-13-18)21-14-20(24-25(21)17-6-3-2-4-7-17)19-8-5-9-22-23(19)27-15-26-22/h2-13,21H,14-15H2,1H3
InChIKeyYHTUJOAHPJPCFG-UHFFFAOYSA-N
XLogP5.49
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888128
5-(3-Methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888130
5-(3,4-Dimethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888131
3-(1,3-Benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 118706109
3-(1,3-Benzodioxol-4-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 118706111
1-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 4097071
5-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 2854247
4-[3-(3,4-Dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035965
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 127051691
5-(1,3-Benzodioxol-5-YL)-1-phenyl-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 45356704
4-[3-(1,3-Benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile
CID 171343001
3-(1,3-Benzodioxol-5-yl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 171344408

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (CID 46888090) is 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is CSc1ccc(C2CC(c3cccc4c3OCO4)=NN2c2ccccc2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is YHTUJOAHPJPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-28-18-12-10-16(11-13-18)21-14-20(24-25(21)17-6-3-2-4-7-17)19-8-5-9-22-23(19)27-15-26-22/h2-13,21H,14-15H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 388.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 46888090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).