1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone

C23H22FN3O3S — CID 4884800

IUPAC1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CNc2ccccc2F)cc1OC
InChIInChI=1S/C23H22FN3O3S/c1-29-20-10-9-15(12-21(20)30-2)19-13-18(22-8-5-11-31-22)26-27(19)23(28)14-25-17-7-4-3-6-16(17)24/h3-12,19,25H,13-14H2,1-2H3
InChIKeyWMHDNFHGSFFKQX-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.69
Rot. Bonds7

About 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone (PubChem CID 4884800) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone
PubChem CID4884800
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CNc2ccccc2F)cc1OC
InChIInChI=1S/C23H22FN3O3S/c1-29-20-10-9-15(12-21(20)30-2)19-13-18(22-8-5-11-31-22)26-27(19)23(28)14-25-17-7-4-3-6-16(17)24/h3-12,19,25H,13-14H2,1-2H3
InChIKeyWMHDNFHGSFFKQX-UHFFFAOYSA-N
XLogP4.69
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168289679
1-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 4097071
N-[4-[3-(3,4-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3492005
5-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 2854247
3-(3,4-dimethoxyphenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 2953172
1-[2-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 16194900
3-[[2-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzonitrile
CID 16371392
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16555246
N-(2,6-difluorophenyl)-2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-ethylamino]acetamide
CID 17560555
N-(4-fluorophenyl)-2-[5-[(3-methoxyphenyl)methyl]-6-oxo-3-thiophen-2-ylpyridazin-1-yl]acetamide
CID 71698623
3-(1,3-Benzodioxol-5-yl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 171344408
N-Cyclopentyl-2-(3,4-dimethoxyphenyl)-2-[N-(3-fluorophenyl)-2-(thiophen-2-YL)acetamido]acetamide
CID 3202665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone (CID 4884800) is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CNc2ccccc2F)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone?
The InChIKey is WMHDNFHGSFFKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-29-20-10-9-15(12-21(20)30-2)19-13-18(22-8-5-11-31-22)26-27(19)23(28)14-25-17-7-4-3-6-16(17)24/h3-12,19,25H,13-14H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone?
1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone has a molecular weight of 439.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone is sourced from PubChem (CID 4884800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).