2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C23H18BrN3OS2 — CID 70690380

IUPAC2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3cccs3)n2)cc1
InChIInChI=1S/C23H18BrN3OS2/c1-28-18-10-6-16(7-11-18)20-14-30-23(25-20)27-21(22-3-2-12-29-22)13-19(26-27)15-4-8-17(24)9-5-15/h2-12,14,21H,13H2,1H3
InChIKeyQGUAWBFGVSVDOJ-UHFFFAOYSA-N
MW496.46 g/mol
LogP7.00
Rot. Bonds5

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

2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 70690380) has the molecular formula C23H18BrN3OS2 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID70690380
Molecular FormulaC23H18BrN3OS2
Molecular Weight496.46 g/mol
Exact Mass495.01
IUPAC Name2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3cccs3)n2)cc1
InChIInChI=1S/C23H18BrN3OS2/c1-28-18-10-6-16(7-11-18)20-14-30-23(25-20)27-21(22-3-2-12-29-22)13-19(26-27)15-4-8-17(24)9-5-15/h2-12,14,21H,13H2,1H3
InChIKeyQGUAWBFGVSVDOJ-UHFFFAOYSA-N
XLogP7.00
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methoxyphenyl)-2-(3-phenylpyrrolidin-1-yl)-1,3-thiazole
CID 3889772
2-[5-(3,4-Dimethoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-(4-fluoro-phenyl)-thiazole
CID 12004690
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
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-Dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 46936027
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
2-[5-(2-Methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784859

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 70690380) is 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3cccs3)n2)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is QGUAWBFGVSVDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3OS2/c1-28-18-10-6-16(7-11-18)20-14-30-23(25-20)27-21(22-3-2-12-29-22)13-19(26-27)15-4-8-17(24)9-5-15/h2-12,14,21H,13H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 496.46 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 70690380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).