2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole

C22H16BrN3OS — CID 70696634

IUPAC2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESBrc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1
InChIInChI=1S/C22H16BrN3OS/c23-17-10-8-16(9-11-17)18-13-20(21-7-4-12-27-21)26(25-18)22-24-19(14-28-22)15-5-2-1-3-6-15/h1-12,14,20H,13H2
InChIKeyMKKMVELRYAUHCG-UHFFFAOYSA-N
MW450.36 g/mol
LogP6.52
Rot. Bonds4

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

2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 70696634) has the molecular formula C22H16BrN3OS and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID70696634
Molecular FormulaC22H16BrN3OS
Molecular Weight450.36 g/mol
Exact Mass449.02
IUPAC Name2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESBrc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1
InChIInChI=1S/C22H16BrN3OS/c23-17-10-8-16(9-11-17)18-13-20(21-7-4-12-27-21)26(25-18)22-24-19(14-28-22)15-5-2-1-3-6-15/h1-12,14,20H,13H2
InChIKeyMKKMVELRYAUHCG-UHFFFAOYSA-N
XLogP6.52
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(Furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 4884442
N-[4-[2-[5-(2-furyl)-3-(4-methoxyphenyl)-2-pyrazolin-1-yl]thiazol-4-yl]benzyl]acetamide
CID 16320697
[4-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46907688
2-[3-(Furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 70686238
2-[5-(4-Bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70681975
2-[5-(3,4-Dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 70684092
2-[5-(3,4-Dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70690381
2-[3-(Furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70690382
2-[5-(4-Fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70696635
2-[5-(1-Benzofuran-2-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 44128097
2-[5-(4-Fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 70692542
3-[2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 172448917

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (CID 70696634) is 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is Brc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is MKKMVELRYAUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3OS/c23-17-10-8-16(9-11-17)18-13-20(21-7-4-12-27-21)26(25-18)22-24-19(14-28-22)15-5-2-1-3-6-15/h1-12,14,20H,13H2.
What are the key properties of 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 450.36 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 70696634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).