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

C23H18BrN3OS2 — CID 45151229

IUPAC4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3cccs3)C2)cc1
InChIInChI=1S/C23H18BrN3OS2/c1-28-18-10-6-15(7-11-18)19-13-21(22-3-2-12-29-22)27(26-19)23-25-20(14-30-23)16-4-8-17(24)9-5-16/h2-12,14,21H,13H2,1H3
InChIKeyUNYDXOQCBJICDA-UHFFFAOYSA-N
MW496.46 g/mol
LogP7.00
Rot. Bonds5

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

4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 45151229) has the molecular formula C23H18BrN3OS2 and a molecular weight of 496.46 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID45151229
Molecular FormulaC23H18BrN3OS2
Molecular Weight496.46 g/mol
Exact Mass495.01
IUPAC Name4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCOc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3cccs3)C2)cc1
InChIInChI=1S/C23H18BrN3OS2/c1-28-18-10-6-15(7-11-18)19-13-21(22-3-2-12-29-22)27(26-19)23-25-20(14-30-23)16-4-8-17(24)9-5-16/h2-12,14,21H,13H2,1H3
InChIKeyUNYDXOQCBJICDA-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 45151229) is 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3cccs3)C2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is UNYDXOQCBJICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3OS2/c1-28-18-10-6-15(7-11-18)19-13-21(22-3-2-12-29-22)27(26-19)23-25-20(14-30-23)16-4-8-17(24)9-5-16/h2-12,14,21H,13H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-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 4-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 45151229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).