3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

C21H19FN2O2S — CID 2854247

IUPAC3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H19FN2O2S/c1-25-19-10-5-14(12-20(19)26-2)18-13-17(21-4-3-11-27-21)23-24(18)16-8-6-15(22)7-9-16/h3-12,18H,13H2,1-2H3
InChIKeyYIIRNXFPKCFNHS-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.26
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 2854247) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID2854247
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H19FN2O2S/c1-25-19-10-5-14(12-20(19)26-2)18-13-17(21-4-3-11-27-21)23-24(18)16-8-6-15(22)7-9-16/h3-12,18H,13H2,1-2H3
InChIKeyYIIRNXFPKCFNHS-UHFFFAOYSA-N
XLogP5.26
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-Thiophen-2-yl-3-(2,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168270841
4-[5-Thiophen-2-yl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168283824
1H-Pyrazole, 4,5-dihydro-3-(4-methoxyphenyl)-1-phenyl-5-(2-thienyl)-
CID 2818668
3-(3,4-Dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883145
1-(2,4-Difluorophenyl)-4-(2-methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 581709
4-[5-(4-Methoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]benzenesulfonamide
CID 44143712
4-(2-Methoxyphenyl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2842530
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3122025
1-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone
CID 4884800
1-(2-methoxyphenyl)-5-phenyl-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 11835237
5-(1,3-Benzodioxol-4-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888090
5-(3,4-Dimethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888131

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 2854247) is 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is COc1ccc(C2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is YIIRNXFPKCFNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-25-19-10-5-14(12-20(19)26-2)18-13-17(21-4-3-11-27-21)23-24(18)16-8-6-15(22)7-9-16/h3-12,18H,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 382.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 2854247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).