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

C21H19FN2O2S — CID 7079813

IUPAC(3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc([C@@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)c1OC
InChIInChI=1S/C21H19FN2O2S/c1-25-19-6-3-5-16(21(19)26-2)18-13-17(20-7-4-12-27-20)23-24(18)15-10-8-14(22)9-11-15/h3-12,18H,13H2,1-2H3/t18-/m0/s1
InChIKeyNRPDWDJCSSPFGU-SFHVURJKSA-N
MW382.46 g/mol
LogP5.26
Rot. Bonds5

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

(3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 7079813) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID7079813
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name(3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc([C@@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)c1OC
InChIInChI=1S/C21H19FN2O2S/c1-25-19-6-3-5-16(21(19)26-2)18-13-17(20-7-4-12-27-20)23-24(18)15-10-8-14(22)9-11-15/h3-12,18H,13H2,1-2H3/t18-/m0/s1
InChIKeyNRPDWDJCSSPFGU-SFHVURJKSA-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 (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 7079813) is (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is COc1cccc([C@@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)c1OC.
What is the InChIKey of (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is NRPDWDJCSSPFGU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-25-19-6-3-5-16(21(19)26-2)18-13-17(20-7-4-12-27-20)23-24(18)15-10-8-14(22)9-11-15/h3-12,18H,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
(3S)-3-(2,3-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 (3S)-3-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 7079813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).