2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H23BrN2O2S — CID 41072432

IUPAC2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-30-22-13-9-20(10-14-22)24-15-23(19-7-11-21(26)12-8-19)27-28(24)25(29)17-31-16-18-5-3-2-4-6-18/h2-14,24H,15-17H2,1H3/t24-/m0/s1
InChIKeyDCPIXOBTYFETOU-DEOSSOPVSA-N
MW495.44 g/mol
LogP6.07
Rot. Bonds7

About 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41072432) has the molecular formula C25H23BrN2O2S and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41072432
Molecular FormulaC25H23BrN2O2S
Molecular Weight495.44 g/mol
Exact Mass494.07
IUPAC Name2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C25H23BrN2O2S/c1-30-22-13-9-20(10-14-22)24-15-23(19-7-11-21(26)12-8-19)27-28(24)25(29)17-31-16-18-5-3-2-4-6-18/h2-14,24H,15-17H2,1H3/t24-/m0/s1
InChIKeyDCPIXOBTYFETOU-DEOSSOPVSA-N
XLogP6.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497
2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072420
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
2-benzylsulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3698274
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 4599404

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41072432) is 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DCPIXOBTYFETOU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23BrN2O2S/c1-30-22-13-9-20(10-14-22)24-15-23(19-7-11-21(26)12-8-19)27-28(24)25(29)17-31-16-18-5-3-2-4-6-18/h2-14,24H,15-17H2,1H3/t24-/m0/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 495.44 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41072432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).