2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole

C22H22BrN3O3S — CID 156784853

IUPAC2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
SMILESCOc1cc(C2CC(c3ccccc3Br)=NN2c2nc(C)cs2)cc(OC)c1OC
InChIInChI=1S/C22H22BrN3O3S/c1-13-12-30-22(24-13)26-18(11-17(25-26)15-7-5-6-8-16(15)23)14-9-19(27-2)21(29-4)20(10-14)28-3/h5-10,12,18H,11H2,1-4H3
InChIKeyHDDROHHZGCIQOT-UHFFFAOYSA-N
MW488.41 g/mol
LogP5.60
Rot. Bonds6

About 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole

2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole (PubChem CID 156784853) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
PubChem CID156784853
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
SMILESCOc1cc(C2CC(c3ccccc3Br)=NN2c2nc(C)cs2)cc(OC)c1OC
InChIInChI=1S/C22H22BrN3O3S/c1-13-12-30-22(24-13)26-18(11-17(25-26)15-7-5-6-8-16(15)23)14-9-19(27-2)21(29-4)20(10-14)28-3/h5-10,12,18H,11H2,1-4H3
InChIKeyHDDROHHZGCIQOT-UHFFFAOYSA-N
XLogP5.60
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 4791502
2-[5-(3,4-Dimethoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-(4-fluoro-phenyl)-thiazole
CID 12004690
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508797
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 71508798
2-[5-(4-Bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508888
4-(4-Bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 71508889
2-[5-(3,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 17589777
2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784855
2-[3-(4-Bromophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784856
Thiazolo(3,2-b)(1,2,4)-triazole, 6-(4-bromophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072096
2-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole hydrobromide
CID 2855194
2-[3-(2-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-methyl-1,3-thiazole
CID 46246151

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole (CID 156784853) is 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole is COc1cc(C2CC(c3ccccc3Br)=NN2c2nc(C)cs2)cc(OC)c1OC.
What is the InChIKey of 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is HDDROHHZGCIQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-13-12-30-22(24-13)26-18(11-17(25-26)15-7-5-6-8-16(15)23)14-9-19(27-2)21(29-4)20(10-14)28-3/h5-10,12,18H,11H2,1-4H3.
What are the key properties of 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole?
2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 488.41 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 156784853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).