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

C22H15BrClN3S2 — CID 12982063

IUPAC4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESClc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3cccs3)C2)cc1
InChIInChI=1S/C22H15BrClN3S2/c23-16-7-3-15(4-8-16)19-13-29-22(25-19)27-20(21-2-1-11-28-21)12-18(26-27)14-5-9-17(24)10-6-14/h1-11,13,20H,12H2
InChIKeyWIWUCKOIPKCBFY-UHFFFAOYSA-N
MW500.87 g/mol
LogP7.64
Rot. Bonds4

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

4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 12982063) has the molecular formula C22H15BrClN3S2 and a molecular weight of 500.87 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID12982063
Molecular FormulaC22H15BrClN3S2
Molecular Weight500.87 g/mol
Exact Mass498.96
IUPAC Name4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESClc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3cccs3)C2)cc1
InChIInChI=1S/C22H15BrClN3S2/c23-16-7-3-15(4-8-16)19-13-29-22(25-19)27-20(21-2-1-11-28-21)12-18(26-27)14-5-9-17(24)10-6-14/h1-11,13,20H,12H2
InChIKeyWIWUCKOIPKCBFY-UHFFFAOYSA-N
XLogP7.64
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 12982063) is 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Clc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3cccs3)C2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is WIWUCKOIPKCBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3S2/c23-16-7-3-15(4-8-16)19-13-29-22(25-19)27-20(21-2-1-11-28-21)12-18(26-27)14-5-9-17(24)10-6-14/h1-11,13,20H,12H2.
What are the key properties of 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 500.87 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 12982063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).