2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide

C24H22BrN3O2S2 — CID 2855194

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C24H21N3O2S2.BrH/c1-28-21-11-10-17(13-22(21)29-2)20-14-18(23-9-6-12-30-23)26-27(20)24-25-19(15-31-24)16-7-4-3-5-8-16;/h3-13,15,20H,14H2,1-2H3;1H
InChIKeyFJEQKTAGFVOXAX-UHFFFAOYSA-N
MW528.50 g/mol
LogP6.82
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide

2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide (PubChem CID 2855194) has the molecular formula C24H22BrN3O2S2 and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide
PubChem CID2855194
Molecular FormulaC24H22BrN3O2S2
Molecular Weight528.50 g/mol
Exact Mass527.03
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C24H21N3O2S2.BrH/c1-28-21-11-10-17(13-22(21)29-2)20-14-18(23-9-6-12-30-23)26-27(20)24-25-19(15-31-24)16-7-4-3-5-8-16;/h3-13,15,20H,14H2,1-2H3;1H
InChIKeyFJEQKTAGFVOXAX-UHFFFAOYSA-N
XLogP6.82
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]morpholine
CID 653894
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
2-[5-(4-Bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70690380
2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-4-phenyl-1,3-thiazole
CID 9648910
2-[5-(3,4-Dimethoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-(4-fluoro-phenyl)-thiazole
CID 12004690
1-{2-[5-(3,4-dimethoxyphenyl)-3-thien-2-yl-4,5-dihydro-1H-pyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl}ethanone
CID 16193282
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl-thiophene-2-carboxamidine
CID 44363891
4-(4-Methoxyphenyl)-2-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 45150869
2-[5-(4-Chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 45151115
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide (CID 2855194) is 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide is Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide?
The InChIKey is FJEQKTAGFVOXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2.BrH/c1-28-21-11-10-17(13-22(21)29-2)20-14-18(23-9-6-12-30-23)26-27(20)24-25-19(15-31-24)16-7-4-3-5-8-16;/h3-13,15,20H,14H2,1-2H3;1H.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide?
2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide has a molecular weight of 528.50 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole;hydrobromide is sourced from PubChem (CID 2855194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).