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

C21H19FN2O2S — CID 7334980

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1ccc([C@H]2CC(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/t18-/m1/s1
InChIKeyYIIRNXFPKCFNHS-GOSISDBHSA-N
MW382.46 g/mol
LogP5.26
Rot. Bonds5

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

(3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 7334980) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID7334980
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1ccc([C@H]2CC(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/t18-/m1/s1
InChIKeyYIIRNXFPKCFNHS-GOSISDBHSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 7334980) is (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is COc1ccc([C@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is YIIRNXFPKCFNHS-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
(3R)-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 (3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 7334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).