4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide

C24H21Br2N3O3S — CID 126477707

IUPAC4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(Br)c4)cs3)C(c3ccco3)C2)cc1
InChIInChI=1S/C24H20BrN3O3S.BrH/c1-29-17-8-5-15(6-9-17)19-13-21(23-4-3-11-31-23)28(27-19)24-26-20(14-32-24)16-7-10-22(30-2)18(25)12-16;/h3-12,14,21H,13H2,1-2H3;1H
InChIKeyOSIIDWZTECDUIJ-UHFFFAOYSA-N
MW591.33 g/mol
LogP7.12
Rot. Bonds6

About 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide

4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide (PubChem CID 126477707) has the molecular formula C24H21Br2N3O3S and a molecular weight of 591.33 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
PubChem CID126477707
Molecular FormulaC24H21Br2N3O3S
Molecular Weight591.33 g/mol
Exact Mass588.97
IUPAC Name4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(Br)c4)cs3)C(c3ccco3)C2)cc1
InChIInChI=1S/C24H20BrN3O3S.BrH/c1-29-17-8-5-15(6-9-17)19-13-21(23-4-3-11-31-23)28(27-19)24-26-20(14-32-24)16-7-10-22(30-2)18(25)12-16;/h3-12,14,21H,13H2,1-2H3;1H
InChIKeyOSIIDWZTECDUIJ-UHFFFAOYSA-N
XLogP7.12
TPSA60.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.33
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-dimethoxyphenyl)-2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 52532462
4-(3,4-dimethoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 51109712
4-(3-fluoro-4-methoxyphenyl)-2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 42588568
2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 8900436
2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 8900434
2-[4-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
CID 2854891
5-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one
CID 40898227
N-[[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 41291123
2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 3112083
2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 70684092
6-amino-5-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]-1-propylpyrimidine-2,4-dione
CID 25439868
2-[3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole
CID 5055987

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide (CID 126477707) is 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide is Br.COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(Br)c4)cs3)C(c3ccco3)C2)cc1.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
The InChIKey is OSIIDWZTECDUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S.BrH/c1-29-17-8-5-15(6-9-17)19-13-21(23-4-3-11-31-23)28(27-19)24-26-20(14-32-24)16-7-10-22(30-2)18(25)12-16;/h3-12,14,21H,13H2,1-2H3;1H.
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide?
4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide has a molecular weight of 591.33 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide is sourced from PubChem (CID 126477707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).