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

C21H18F2N2O2S — CID 4097071

IUPAC2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC
InChIInChI=1S/C21H18F2N2O2S/c1-26-18-6-3-5-14(21(18)27-2)15-12-25(17-9-8-13(22)11-16(17)23)24-20(15)19-7-4-10-28-19/h3-11,15H,12H2,1-2H3
InChIKeySNKVZFKUZRZTKU-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.05
Rot. Bonds5

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

2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 4097071) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID4097071
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC
InChIInChI=1S/C21H18F2N2O2S/c1-26-18-6-3-5-14(21(18)27-2)15-12-25(17-9-8-13(22)11-16(17)23)24-20(15)19-7-4-10-28-19/h3-11,15H,12H2,1-2H3
InChIKeySNKVZFKUZRZTKU-UHFFFAOYSA-N
XLogP5.05
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxy-1-(1-phenyl-5-(2-thienyl)(2-pyrazolin-3-yl))benzene
CID 2818668
1-(2,4-Difluorophenyl)-4-(2-methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 581709
4-(2-Methoxyphenyl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2842530
1-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-fluoroanilino)ethanone
CID 4884800
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
4-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168289679
4-[1-(4-Fluorophenyl)-3-(2-thienyl)(2-pyrazolin-5-yl)]-1,2-dimethoxybenzene
CID 2854247
5-(2,3-dimethoxyphenyl)-N-phenyl-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2952143
5-(3,4-dimethoxyphenyl)-N-phenyl-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953172
1H-Pyrazole, 4,5-dihydro-5-(4-methoxyphenyl)-1-phenyl-3-(thienyl)-
CID 3122786
5-(1,3-Benzodioxol-5-YL)-1-phenyl-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 45356704

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 4097071) is 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is COc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is SNKVZFKUZRZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c1-26-18-6-3-5-14(21(18)27-2)15-12-25(17-9-8-13(22)11-16(17)23)24-20(15)19-7-4-10-28-19/h3-11,15H,12H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 400.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 4097071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).