1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone

C21H20BrN3O2S2 — CID 4127757

IUPAC1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C21H20BrN3O2S2/c1-27-17-8-4-15(5-9-17)19-12-18(14-2-6-16(22)7-3-14)24-25(19)20(26)13-29-21-23-10-11-28-21/h2-9,19H,10-13H2,1H3
InChIKeyGZOJRURMNATLEE-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.97
Rot. Bonds5

About 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone

1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 4127757) has the molecular formula C21H20BrN3O2S2 and a molecular weight of 490.45 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID4127757
Molecular FormulaC21H20BrN3O2S2
Molecular Weight490.45 g/mol
Exact Mass489.02
IUPAC Name1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NCCS2)cc1
InChIInChI=1S/C21H20BrN3O2S2/c1-27-17-8-4-15(5-9-17)19-12-18(14-2-6-16(22)7-3-14)24-25(19)20(26)13-29-21-23-10-11-28-21/h2-9,19H,10-13H2,1H3
InChIKeyGZOJRURMNATLEE-UHFFFAOYSA-N
XLogP4.97
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone (CID 4127757) is 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NCCS2)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is GZOJRURMNATLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S2/c1-27-17-8-4-15(5-9-17)19-12-18(14-2-6-16(22)7-3-14)24-25(19)20(26)13-29-21-23-10-11-28-21/h2-9,19H,10-13H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 490.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 4127757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).