2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole

C21H18F2N2OS — CID 3106194

IUPAC2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccc(F)cc3F)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H18F2N2OS/c1-2-26-16-8-5-14(6-9-16)18-13-20(21-4-3-11-27-21)25(24-18)19-10-7-15(22)12-17(19)23/h3-12,20H,2,13H2,1H3
InChIKeyXRRJWIOOIJNLDA-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.78
Rot. Bonds5

About 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole

2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 3106194) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID3106194
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccc(F)cc3F)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H18F2N2OS/c1-2-26-16-8-5-14(6-9-16)18-13-20(21-4-3-11-27-21)25(24-18)19-10-7-15(22)12-17(19)23/h3-12,20H,2,13H2,1H3
InChIKeyXRRJWIOOIJNLDA-UHFFFAOYSA-N
XLogP5.78
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7329383
(3R)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7242051
(3R)-2-(4-bromophenyl)-5-(4-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7206586
(4Z)-1-(2,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588239
(3S)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331673
(3R)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331674
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588219
2-(3-bromophenyl)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3093187
(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843
(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7232542
9-chloro-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3775432

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole (CID 3106194) is 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole is CCOc1ccc(C2=NN(c3ccc(F)cc3F)C(c3cccs3)C2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is XRRJWIOOIJNLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c1-2-26-16-8-5-14(6-9-16)18-13-20(21-4-3-11-27-21)25(24-18)19-10-7-15(22)12-17(19)23/h3-12,20H,2,13H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole?
2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 384.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-5-(4-ethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 3106194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).